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Home Page Flashcards n1-methyladenine C6H7N5 structure - Flashcards

n1-methyladenine C6H7N5 structure – Flashcards

Flashcard maker : Claire Scott

Molecular Formula C6H7N5
Average mass 149.153 Da
Density 1.6±0.1 g/cm3
Boiling Point 240.1±50.0 °C at 760 mmHg
Flash Point 99.0±30.1 °C
Molar Refractivity 39.9±0.5 cm3
Polarizability 15.8±0.5 10-24cm3
Surface Tension 71.0±7.0 dyne/cm
Molar Volume 92.8±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      240.1 °C Biosynth W-201507

    • Experimental Flash Point:

      99.01 °C Biosynth W-201507

    • Experimental Gravity:

      99.01 g/mL Biosynth W-201507
  • Gas Chromatography

    • Retention Index (Kovats):

      1427 (estimated with error: 83) NIST Spectra mainlib_233021

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 240.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 99.0±30.1 °C
Index of Refraction: 1.807
Molar Refractivity: 39.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.36
ACD/LogD (pH 5.5): -2.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 71.0±7.0 dyne/cm
Molar Volume: 92.8±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™ 

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 280.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): 105.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000893 (Modified Grain method)
 Subcooled liquid VP: 0.00551 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.534e+005
 log Kow used: -0.35 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.49E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.143E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.35 (KowWin est)
 Log Kaw used: -7.736 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.386
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8304
 Biowin2 (Non-Linear Model) : 0.8809
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8940 (weeks )
 Biowin4 (Primary Survey Model) : 3.6758 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3270
 Biowin6 (MITI Non-Linear Model): 0.0908
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0127
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.735 Pa (0.00551 mm Hg)
 Log Koa (Koawin est ): 7.386
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.08E-006 
 Octanol/air (Koa) model: 5.97E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000147 
 Mackay model : 0.000327 
 Octanol/air (Koa) model: 0.000477 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 131.3084 E-12 cm3/molecule-sec
 Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.977 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.000237 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 867.5
 Log Koc: 2.938 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: -0.35 (estimated)

 Volatilization from Water:
 Henry LC: 4.49E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.593E+006 hours (6.636E+004 days)
 Half-Life from Model Lake : 1.737E+007 hours (7.239E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0101 1.93 1000 
 Water 39.1 360 1000 
 Soil 60.8 720 1000 
 Sediment 0.0718 3.24e+003 0 
 Persistence Time: 566 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 280.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): 105.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000893 (Modified Grain method)
 Subcooled liquid VP: 0.00551 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.534e+005
 log Kow used: -0.35 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.49E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.143E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.35 (KowWin est)
 Log Kaw used: -7.736 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.386
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8304
 Biowin2 (Non-Linear Model) : 0.8809
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8940 (weeks )
 Biowin4 (Primary Survey Model) : 3.6758 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3270
 Biowin6 (MITI Non-Linear Model): 0.0908
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0127
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.735 Pa (0.00551 mm Hg)
 Log Koa (Koawin est ): 7.386
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.08E-006 
 Octanol/air (Koa) model: 5.97E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000147 
 Mackay model : 0.000327 
 Octanol/air (Koa) model: 0.000477 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 131.3084 E-12 cm3/molecule-sec
 Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.977 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.000237 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 867.5
 Log Koc: 2.938 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: -0.35 (estimated)

 Volatilization from Water:
 Henry LC: 4.49E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.593E+006 hours (6.636E+004 days)
 Half-Life from Model Lake : 1.737E+007 hours (7.239E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0101 1.93 1000 
 Water 39.1 360 1000 
 Soil 60.8 720 1000 
 Sediment 0.0718 3.24e+003 0 
 Persistence Time: 566 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 280.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): 105.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000893 (Modified Grain method)
 Subcooled liquid VP: 0.00551 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.534e+005
 log Kow used: -0.35 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.49E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.143E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.35 (KowWin est)
 Log Kaw used: -7.736 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.386
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8304
 Biowin2 (Non-Linear Model) : 0.8809
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8940 (weeks )
 Biowin4 (Primary Survey Model) : 3.6758 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3270
 Biowin6 (MITI Non-Linear Model): 0.0908
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0127
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.735 Pa (0.00551 mm Hg)
 Log Koa (Koawin est ): 7.386
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.08E-006 
 Octanol/air (Koa) model: 5.97E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000147 
 Mackay model : 0.000327 
 Octanol/air (Koa) model: 0.000477 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 131.3084 E-12 cm3/molecule-sec
 Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.977 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.000237 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 867.5
 Log Koc: 2.938 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: -0.35 (estimated)

 Volatilization from Water:
 Henry LC: 4.49E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.593E+006 hours (6.636E+004 days)
 Half-Life from Model Lake : 1.737E+007 hours (7.239E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0101 1.93 1000 
 Water 39.1 360 1000 
 Soil 60.8 720 1000 
 Sediment 0.0718 3.24e+003 0 
 Persistence Time: 566 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 280.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): 105.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000893 (Modified Grain method)
 Subcooled liquid VP: 0.00551 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.534e+005
 log Kow used: -0.35 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.49E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.143E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.35 (KowWin est)
 Log Kaw used: -7.736 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.386
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8304
 Biowin2 (Non-Linear Model) : 0.8809
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8940 (weeks )
 Biowin4 (Primary Survey Model) : 3.6758 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3270
 Biowin6 (MITI Non-Linear Model): 0.0908
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0127
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.735 Pa (0.00551 mm Hg)
 Log Koa (Koawin est ): 7.386
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.08E-006 
 Octanol/air (Koa) model: 5.97E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000147 
 Mackay model : 0.000327 
 Octanol/air (Koa) model: 0.000477 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 131.3084 E-12 cm3/molecule-sec
 Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.977 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.000237 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 867.5
 Log Koc: 2.938 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: -0.35 (estimated)

 Volatilization from Water:
 Henry LC: 4.49E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.593E+006 hours (6.636E+004 days)
 Half-Life from Model Lake : 1.737E+007 hours (7.239E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0101 1.93 1000 
 Water 39.1 360 1000 
 Soil 60.8 720 1000 
 Sediment 0.0718 3.24e+003 0 
 Persistence Time: 566 hr

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