ChemSpider 2D Image | N-(1-Cyclohexylethyl)cyclopropanamine | C11H21N

N-(1-Cyclohexylethyl)cyclopropanamine

  • Molecular FormulaC11H21N
  • Average mass167.291 Da
  • Monoisotopic mass167.167404 Da
  • ChemSpider ID175069

More details:

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

7584-67-0 [RN]
Cyclohexanemethanamine, N-cyclopropyl-α-methyl- [ACD/Index Name]
N-(1-Cyclohexylethyl)cyclopropanamin [German] [ACD/IUPAC Name]
N-(1-Cyclohexylethyl)cyclopropanamine [ACD/IUPAC Name]
N-(1-Cyclohexyléthyl)cyclopropanamine [French] [ACD/IUPAC Name]
Cyclohexanemethylamine, N-cyclopropyl-α-methyl-
CYCLOHEXANEMETHYLAMINE,N-CYCLOPROPYL-A-METHYL-
MFCD01734766
N-Cyclopropyl-α-methylcyclohexanemethylamine

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

BRN 2073062 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 225.5±8.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.2±3.0 kJ/mol
    Flash Point: 83.1±15.8 °C
    Index of Refraction: 1.487
    Molar Refractivity: 52.5±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.21
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 2.05
    ACD/KOC (pH 7.4): 17.18
    Polar Surface Area: 12 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 31.9±5.0 dyne/cm
    Molar Volume: 182.5±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.114  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  365.3
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2430.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.870E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -2.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8217
   Biowin2 (Non-Linear Model)     :   0.8511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8539  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3604
   Biowin6 (MITI Non-Linear Model):   0.2189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0068
 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):  14.3 Pa (0.107 mm Hg)
  Log Koa (Koawin est  ): 6.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-007 
       Octanol/air (Koa) model:  9.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.6E-006 
       Mackay model           :  1.68E-005 
       Octanol/air (Koa) model:  7.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.6367 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  621.2
      Log Koc:  2.793 

 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 = 2.228 (BCF = 168.9)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.61  hours
    Half-Life from Model Lake :      322.4  hours   (13.43 days)

 Removal In Wastewater Treatment:
    Total removal:              23.35  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.38  percent
    Total to Air:                1.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.301           2.66         1000       
   Water     22.3            360          1000       
   Soil      75.5            720          1000       
   Sediment  1.85            3.24e+003    0          
     Persistence Time: 455 hr

    Click to predict properties on the Chemicalize site


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