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Home Page Flashcards ZR DX1&1&1 C10H15N structure - Flashcards

ZR DX1&1&1 C10H15N structure – Flashcards

Flashcard maker : Judith Simpson

Molecular Formula C10H15N
Average mass 149.233 Da
Density 0.9±0.1 g/cm3
Boiling Point 238.2±19.0 °C at 760 mmHg
Flash Point 101.7±0.0 °C
Molar Refractivity 48.9±0.3 cm3
Polarizability 19.4±0.5 10-24cm3
Surface Tension 33.5±3.0 dyne/cm
Molar Volume 158.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      15-16 °C Alfa Aesar
      15 °C Jean-Claude Bradley Open Melting Point Dataset 13928
      17 °C Jean-Claude Bradley Open Melting Point Dataset 23528
      16 °C Jean-Claude Bradley Open Melting Point Dataset 5575
      15-16 °C Alfa Aesar A10925
      15-16 °C Matrix Scientific 081106
      15-16 °C SynQuest 65572, 3730-1-Y8
      15-16 °C Oakwood
      [008862]
      15-16 °C (Literature) LabNetwork LN00180901

    • Experimental Boiling Point:

      235 °C Alfa Aesar
      235 °C Alfa Aesar A10925
      90-93 °C / 3 mm (277.6312-282.0406 °C / 760 mmHg)
      Matrix Scientific 081106
      90-93 °C / 3 mmHg (277.6312-282.0406 °C / 760 mmHg)
      SynQuest 65572, 3730-1-Y8
      80-82 °C / 2 mm (275.8912-278.9001 °C / 760 mmHg)
      Oakwood
      [008862]
      90-93 °C (Literature) LabNetwork LN00180901

    • Experimental Flash Point:

      15 °C TCI B1900
      101 °C Alfa Aesar
      101 °F (38.3333 °C)
      Alfa Aesar A10925
      102 °C SynQuest 65572, 3730-1-Y8
      101 °C Oakwood
      [008862]
      215 °C LabNetwork LN00180901

    • Experimental Gravity:

      0.941 g/mL Alfa Aesar A10925
      0.937 g/mL Matrix Scientific 081106
      0.937 g/mL SynQuest 3730-1-Y8
      0.937 g/mL Oakwood
      [008862]
      0.937 g/mL Fluorochem
      0.937 g/l Fluorochem 008862

    • Experimental Refraction Index:

      1.538 Alfa Aesar A10925
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar A10925
      26-36/37 Alfa Aesar A10925
      GHS07 Biosynth W-109602
      H302-H315-H319-H335 Alfa Aesar A10925
      H315; H319; H335 Biosynth W-109602
      IRRITANT Matrix Scientific 081106
      Irritant/Keep Cold/Air Sensitive SynQuest 3730-1-Y8, 65572
      P261; P305+P351+P338 Biosynth W-109602
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10925
      R36/37/38 SynQuest 3730-1-Y8, 65572
      S13,S22,S23,S24/25,S26,S36/37/39,S45 SynQuest 3730-1-Y8, 65572
      Warning Alfa Aesar A10925
      Warning Biosynth W-109602
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A10925
  • Gas Chromatography

    • Retention Index (Kovats):

      1319 (estimated with error: 83) NIST Spectra mainlib_135312, replib_197648, replib_107853

    • Retention Index (Linear):

      1270.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 769926; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 238.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 101.7±0.0 °C
Index of Refraction: 1.529
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 60.97
ACD/KOC (pH 5.5): 616.59
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.13
ACD/KOC (pH 7.4): 779.92
Polar Surface Area: 26 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 158.4±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) = 2.70
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 241.81 (Adapted Stein & Brown method)
 Melting Pt (deg C): 40.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0439 (Mean VP of Antoine & Grain methods)
 MP (exp database): 17 deg C
 BP (exp database): 241 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 378.1
 log Kow used: 2.70 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 541.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.92E-006 atm-m3/mole
 Group Method: 4.77E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.280E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.70 (exp database)
 Log Kaw used: -3.696 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.396
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2588
 Biowin2 (Non-Linear Model) : 0.0606
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5223 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3706 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2122
 Biowin6 (MITI Non-Linear Model): 0.1119
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3964
 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): 5.63 Pa (0.0422 mm Hg)
 Log Koa (Koawin est ): 6.396
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.33E-007 
 Octanol/air (Koa) model: 6.11E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.93E-005 
 Mackay model : 4.27E-005 
 Octanol/air (Koa) model: 4.89E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 129.6416 E-12 cm3/molecule-sec
 Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.990 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.1E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 319.6
 Log Koc: 2.505 

 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 = 1.379 (BCF = 23.93)
 log Kow used: 2.70 (expkow database)

 Volatilization from Water:
 Henry LC: 4.77E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 151.2 hours (6.3 days)
 Half-Life from Model Lake : 1752 hours (72.99 days)

 Removal In Wastewater Treatment:
 Total removal: 4.07 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.70 percent
 Total to Air: 0.26 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.102 1.98 1000 
 Water 21.3 900 1000 
 Soil 78.4 1.8e+003 1000 
 Sediment 0.256 8.1e+003 0 
 Persistence Time: 955 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.99
 Log Kow (Exper. database match) = 2.70
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 241.81 (Adapted Stein & Brown method)
 Melting Pt (deg C): 40.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0439 (Mean VP of Antoine & Grain methods)
 MP (exp database): 17 deg C
 BP (exp database): 241 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 378.1
 log Kow used: 2.70 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 541.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.92E-006 atm-m3/mole
 Group Method: 4.77E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.280E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.70 (exp database)
 Log Kaw used: -3.696 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.396
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2588
 Biowin2 (Non-Linear Model) : 0.0606
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5223 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3706 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2122
 Biowin6 (MITI Non-Linear Model): 0.1119
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3964
 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): 5.63 Pa (0.0422 mm Hg)
 Log Koa (Koawin est ): 6.396
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.33E-007 
 Octanol/air (Koa) model: 6.11E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.93E-005 
 Mackay model : 4.27E-005 
 Octanol/air (Koa) model: 4.89E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 129.6416 E-12 cm3/molecule-sec
 Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.990 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.1E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 319.6
 Log Koc: 2.505 

 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 = 1.379 (BCF = 23.93)
 log Kow used: 2.70 (expkow database)

 Volatilization from Water:
 Henry LC: 4.77E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 151.2 hours (6.3 days)
 Half-Life from Model Lake : 1752 hours (72.99 days)

 Removal In Wastewater Treatment:
 Total removal: 4.07 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.70 percent
 Total to Air: 0.26 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.102 1.98 1000 
 Water 21.3 900 1000 
 Soil 78.4 1.8e+003 1000 
 Sediment 0.256 8.1e+003 0 
 Persistence Time: 955 hr

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