ChemSpider 2D Image | 2-Benzylcyclopropanamine | C10H13N

2-Benzylcyclopropanamine

  • Molecular FormulaC10H13N
  • Average mass147.217 Da
  • Monoisotopic mass147.104797 Da
  • ChemSpider ID456181

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Benzylcyclopropanamin [German] [ACD/IUPAC Name]
2-Benzylcyclopropanamine [ACD/IUPAC Name]
2-Benzylcyclopropanamine [French] [ACD/IUPAC Name]
Cyclopropanamine, 2-(phenylmethyl)- [ACD/Index Name]
13324-66-8 [RN]
2-benzylcyclopropan-1-amine
90874-43-4 [RN]
MFCD16744528

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

Density: 1.1±0.1 g/cm3
Boiling Point: 229.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 95.8±14.0 °C
Index of Refraction: 1.584
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.86
Polar Surface Area: 26 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 139.1±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.034  (Modified Grain method)
    Subcooled liquid VP: 0.0459 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):  8920
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1732.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.384E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -4.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0140
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8454  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3375
   Biowin6 (MITI Non-Linear Model):   0.1743
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5915
 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):  6.12 Pa (0.0459 mm Hg)
  Log Koa (Koawin est  ): 6.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E-007 
       Octanol/air (Koa) model:  1.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.77E-005 
       Mackay model           :  3.92E-005 
       Octanol/air (Koa) model:  0.000145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6403 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.85E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  448.3
      Log Koc:  2.652 

 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 = 1.058 (BCF = 11.43)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1127  hours   (46.96 days)
    Half-Life from Model Lake :  1.24E+004  hours   (516.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.50  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.853           9.29         1000       
   Water     28.4            360          1000       
   Soil      70.6            720          1000       
   Sediment  0.142           3.24e+003    0          
     Persistence Time: 448 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.034  (Modified Grain method)
    Subcooled liquid VP: 0.0459 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):  8920
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1732.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.384E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -4.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0140
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8454  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3375
   Biowin6 (MITI Non-Linear Model):   0.1743
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5915
 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):  6.12 Pa (0.0459 mm Hg)
  Log Koa (Koawin est  ): 6.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E-007 
       Octanol/air (Koa) model:  1.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.77E-005 
       Mackay model           :  3.92E-005 
       Octanol/air (Koa) model:  0.000145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6403 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.85E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  448.3
      Log Koc:  2.652 

 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 = 1.058 (BCF = 11.43)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1127  hours   (46.96 days)
    Half-Life from Model Lake :  1.24E+004  hours   (516.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.50  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.853           9.29         1000       
   Water     28.4            360          1000       
   Soil      70.6            720          1000       
   Sediment  0.142           3.24e+003    0          
     Persistence Time: 448 hr




                    

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