ChemSpider 2D Image | cyclohex-1-ene-1-methylamine | C7H13N

cyclohex-1-ene-1-methylamine

  • Molecular FormulaC7H13N
  • Average mass111.185 Da
  • Monoisotopic mass111.104797 Da
  • ChemSpider ID105786

More details:

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

1-(1-Cyclohexen-1-yl)methanamin [German] [ACD/IUPAC Name]
1-(1-Cyclohexen-1-yl)methanamine [ACD/IUPAC Name]
1-(1-Cyclohexén-1-yl)méthanamine [French] [ACD/IUPAC Name]
1-(cyclohex-1-en-1-yl)methanamine
1-Cyclohexene-1-methanamine [ACD/Index Name]
251-293-9 [EINECS]
32917-19-4 [RN]
cyclohex-1-ene-1-methylamine
(1-cyclohexen-1-ylmethyl)amine hydrochloride
(cyclohex-1-en-1-yl)methanamine
More...

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 159.0±19.0 °C at 760 mmHg
    Vapour Pressure: 2.6±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.6±3.0 kJ/mol
    Flash Point: 51.4±13.7 °C
    Index of Refraction: 1.491
    Molar Refractivity: 35.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): -1.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.78
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 26 Å2
    Polarizability: 14.1±0.5 10-24cm3
    Surface Tension: 33.4±3.0 dyne/cm
    Molar Volume: 122.5±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  173.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2e+004
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.510E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -3.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8484
   Biowin2 (Non-Linear Model)     :   0.9269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9779  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7306  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5492
   Biowin6 (MITI Non-Linear Model):   0.6072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4858
 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):  157 Pa (1.18 mm Hg)
  Log Koa (Koawin est  ): 5.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-008 
       Octanol/air (Koa) model:  3.47E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-007 
       Mackay model           :  1.53E-006 
       Octanol/air (Koa) model:  2.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.7099 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.055 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.11E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  389
      Log Koc:  2.590 

 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 = 0.868 (BCF = 7.386)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      33.57  hours   (1.399 days)
    Half-Life from Model Lake :      454.6  hours   (18.94 days)

 Removal In Wastewater Treatment:
    Total removal:               3.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  percent
    Total to Air:                1.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0679          0.491        1000       
   Water     31.3            360          1000       
   Soil      68.5            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 394 hr

    Click to predict properties on the Chemicalize site


    Advertisement