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Home Page Flashcards DL-Alanine C3H7NO2 structure - Flashcards

DL-Alanine C3H7NO2 structure – Flashcards

Flashcard maker : Ruth Jones

Molecular Formula C3H7NO2
Average mass 89.093 Da
Density 1.2±0.1 g/cm3
Boiling Point 212.9±23.0 °C at 760 mmHg
Flash Point 82.6±22.6 °C
Molar Refractivity 21.0±0.3 cm3
Polarizability 8.3±0.5 10-24cm3
Surface Tension 45.9±3.0 dyne/cm
Molar Volume 76.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      289 °C (Decomposes, Literature) Indofine
      [BIO-440]
      292 °C (Decomposes) Alfa Aesar
      264 °C Oxford University Chemical Safety Data (No longer updated) More details
      264 °C Jean-Claude Bradley Open Melting Point Dataset 15579
      292 °C Jean-Claude Bradley Open Melting Point Dataset 22422, 27769
      292 °C (Decomposes) Alfa Aesar A12230
      295-300 °C (Decomposes) Oakwood 094978
      289 °C Biosynth Q-101653
      269-274 °C (Decomposes) LabNetwork LN00223015
      289 °C (Decomposes, Literature) Indofine
      [BIO-440]
      ,
      [BIO-440]
      295 °C (Decomposes) FooDB FDB000557

    • Experimental Boiling Point:

      212.9 °C Biosynth Q-101653

    • Experimental LogP:

      -0.679 Vitas-M STK125106

    • Experimental Gravity:

      1.42 g/mL Alfa Aesar A12230
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      289 °C J&K Scientific 959337
  • Miscellaneous

    • Appearance:

      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
      White crystalline powder; odourless Food and Agriculture Organization of the United Nations DL-Alanine

    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details

    • Safety:

      GHS07 Biosynth Q-101653
      H315; H319; H335 Biosynth Q-101653
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-101653
      Warning Biosynth Q-101653
      WARNING: Not for human consumption, may irriate skin & eyes. Alfa Aesar A12230
      WARNING: Not sold for human treatment, trials or use Alfa Aesar A12230
  • Gas Chromatography

    • Retention Index (Kovats):

      855 (estimated with error: 89) NIST Spectra mainlib_228450, mainlib_228479, mainlib_228084, replib_30598, replib_154807, replib_220801, replib_288355

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

Density: 1.2±0.1 g/cm3
Boiling Point: 212.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 49.5±6.0 kJ/mol
Flash Point: 82.6±22.6 °C
Index of Refraction: 1.460
Molar Refractivity: 21.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.68
ACD/LogD (pH 5.5): -2.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 76.7±3.0 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) = -2.99
 Log Kow (Exper. database match) = -2.85
 Exper. Ref: Sangster (1994)
 Log Kow (Exper. database match) = -2.96
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 380.28 (Adapted Stein & Brown method)
 Melting Pt (deg C): 244.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.68E-008 (Modified Grain method)
 MP (exp database): 292 deg C
 Subcooled liquid VP: 2.49E-005 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): 3.59e+005
 log Kow used: -2.96 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.64e+005 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Water Sol (Exper. database match) = 1.66e+005 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Water Sol (Exper. database match) = 1.65e+005 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.445e+005 mg/L
 Wat Sol (Exper. database match) = 164000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Wat Sol (Exper. database match) = 166000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Wat Sol (Exper. database match) = 165000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.49E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.751E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -2.96 (exp database)
 Log Kaw used: -7.215 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.255
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9317
 Biowin2 (Non-Linear Model) : 0.9706
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3913 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1480 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6113
 Biowin6 (MITI Non-Linear Model): 0.6733
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9547
 Ready Biodegradability Prediction: YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00332 Pa (2.49E-005 mm Hg)
 Log Koa (Koawin est ): 4.255
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000904 
 Octanol/air (Koa) model: 4.42E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0316 
 Mackay model : 0.0674 
 Octanol/air (Koa) model: 3.53E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 35.2188 E-12 cm3/molecule-sec
 Half-Life = 0.304 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.644 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.423
 Log Koc: 0.153 

 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: -2.96 (expkow database)

 Volatilization from Water:
 Henry LC: 1.49E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.709E+005 hours (1.545E+004 days)
 Half-Life from Model Lake : 4.046E+006 hours (1.686E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 0.0613 7.29 1000 
 Water 34.9 208 1000 
 Soil 65 416 1000 
 Sediment 0.0603 1.87e+003 0 
 Persistence Time: 376 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -2.99
 Log Kow (Exper. database match) = -2.85
 Exper. Ref: Sangster (1994)
 Log Kow (Exper. database match) = -2.96
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 380.28 (Adapted Stein & Brown method)
 Melting Pt (deg C): 244.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.68E-008 (Modified Grain method)
 MP (exp database): 292 deg C
 Subcooled liquid VP: 2.49E-005 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): 3.59e+005
 log Kow used: -2.96 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.64e+005 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Water Sol (Exper. database match) = 1.66e+005 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Water Sol (Exper. database match) = 1.65e+005 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.445e+005 mg/L
 Wat Sol (Exper. database match) = 164000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Wat Sol (Exper. database match) = 166000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Wat Sol (Exper. database match) = 165000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.49E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.751E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -2.96 (exp database)
 Log Kaw used: -7.215 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.255
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9317
 Biowin2 (Non-Linear Model) : 0.9706
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3913 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1480 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6113
 Biowin6 (MITI Non-Linear Model): 0.6733
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9547
 Ready Biodegradability Prediction: YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00332 Pa (2.49E-005 mm Hg)
 Log Koa (Koawin est ): 4.255
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000904 
 Octanol/air (Koa) model: 4.42E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0316 
 Mackay model : 0.0674 
 Octanol/air (Koa) model: 3.53E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 35.2188 E-12 cm3/molecule-sec
 Half-Life = 0.304 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.644 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.423
 Log Koc: 0.153 

 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: -2.96 (expkow database)

 Volatilization from Water:
 Henry LC: 1.49E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.709E+005 hours (1.545E+004 days)
 Half-Life from Model Lake : 4.046E+006 hours (1.686E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 0.0613 7.29 1000 
 Water 34.9 208 1000 
 Soil 65 416 1000 
 Sediment 0.0603 1.87e+003 0 
 Persistence Time: 376 hr

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