ChemSpider 2D Image | 2-(1-Cyclohexen-1-yl)-N-ethylethanamine | C10H19N

2-(1-Cyclohexen-1-yl)-N-ethylethanamine

  • Molecular FormulaC10H19N
  • Average mass153.265 Da
  • Monoisotopic mass153.151749 Da
  • ChemSpider ID4325329

More details:

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

1-Cyclohexene-1-ethanamine, N-ethyl- [ACD/Index Name]
2-(1-Cyclohexen-1-yl)-N-ethylethanamin [German] [ACD/IUPAC Name]
2-(1-Cyclohexen-1-yl)-N-ethylethanamine [ACD/IUPAC Name]
2-(1-Cyclohexén-1-yl)-N-éthyléthanamine [French] [ACD/IUPAC Name]
(2-cyclohex-1-en-1-ylethyl)ethylamine
(2-Cyclohex-1-enyl-ethyl)-ethyl-amine
[2-(CYCLOHEX-1-EN-1-YL)ETHYL](ETHYL)AMINE
2-(cyclohex-1-en-1-yl)-N-ethylethanamine
2-(cyclohexen-1-yl)-N-ethylethanamine
2-cyclohex-1-en-1-yl-N-ethylethanamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 220.4±19.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.7±3.0 kJ/mol
    Flash Point: 85.4±13.6 °C
    Index of Refraction: 1.470
    Molar Refractivity: 49.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.11
    ACD/LogD (pH 7.4): 0.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.48
    Polar Surface Area: 12 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 29.6±3.0 dyne/cm
    Molar Volume: 177.1±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.143  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  789.7
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3850.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-005  atm-m3/mole
   Group Method:   7.92E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.652E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -2.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8284
   Biowin2 (Non-Linear Model)     :   0.8746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8849  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6699  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5232
   Biowin6 (MITI Non-Linear Model):   0.5247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4582
 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):  17.7 Pa (0.133 mm Hg)
  Log Koa (Koawin est  ): 6.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-007 
       Octanol/air (Koa) model:  2.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.11E-006 
       Mackay model           :  1.35E-005 
       Octanol/air (Koa) model:  1.97E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.7101 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.730 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): 9.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1834
      Log Koc:  3.263 

 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 = 1.983 (BCF = 96.26)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      92.78  hours   (3.866 days)
    Half-Life from Model Lake :       1116  hours   (46.5 days)

 Removal In Wastewater Treatment:
    Total removal:              12.95  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.38  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0476          0.445        1000       
   Water     24.3            360          1000       
   Soil      74.6            720          1000       
   Sediment  1.04            3.24e+003    0          
     Persistence Time: 459 hr

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