ChemSpider 2D Image | N-(1,2-dimethylpropyl)cyclopropanamine | C8H17N

N-(1,2-dimethylpropyl)cyclopropanamine

  • Molecular FormulaC8H17N
  • Average mass127.227 Da
  • Monoisotopic mass127.136101 Da
  • ChemSpider ID11857542

More details:

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

926204-43-5 [RN]
Cyclopropanamine, N-(1,2-dimethylpropyl)- [ACD/Index Name]
N-(1,2-dimethylpropyl)cyclopropanamine
N-(3-Methyl-2-butanyl)cyclopropanamin [German] [ACD/IUPAC Name]
N-(3-Methyl-2-butanyl)cyclopropanamine [ACD/IUPAC Name]
N-(3-Méthyl-2-butanyl)cyclopropanamine [French] [ACD/IUPAC Name]
N-(3-Methylbutan-2-yl)cyclopropanamine
[926204-43-5] [RN]
AGN-PC-015SX0
AKOS000129072
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.8±0.1 g/cm3
    Boiling Point: 145.1±8.0 °C at 760 mmHg
    Vapour Pressure: 4.9±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.2±3.0 kJ/mol
    Flash Point: 26.1±15.8 °C
    Index of Refraction: 1.448
    Molar Refractivity: 40.6±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): -1.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.28
    Polar Surface Area: 12 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 26.1±5.0 dyne/cm
    Molar Volume: 151.7±5.0 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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7900
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.411E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -2.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8408
   Biowin2 (Non-Linear Model)     :   0.9099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9424  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3187
   Biowin6 (MITI Non-Linear Model):   0.2263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2424
 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):  817 Pa (6.13 mm Hg)
  Log Koa (Koawin est  ): 5.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67E-009 
       Octanol/air (Koa) model:  4.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.33E-007 
       Mackay model           :  2.94E-007 
       Octanol/air (Koa) model:  3.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.6821 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.13E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.22
      Log Koc:  1.910 

 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 = 1.180 (BCF = 15.12)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.62  hours
    Half-Life from Model Lake :      286.8  hours   (11.95 days)

 Removal In Wastewater Treatment:
    Total removal:               5.00  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  percent
    Total to Air:                2.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.383           2.89         1000       
   Water     26.7            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.169           3.24e+003    0          
     Persistence Time: 410 hr

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