ChemSpider 2D Image | N-Propyl-1-cyclohexene-1-ethanamine | C11H21N

N-Propyl-1-cyclohexene-1-ethanamine

  • Molecular FormulaC11H21N
  • Average mass167.291 Da
  • Monoisotopic mass167.167404 Da
  • ChemSpider ID3078126

More details:

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

1-Cyclohexene-1-ethanamine, N-propyl- [ACD/Index Name]
356532-69-9 [RN]
N-(2-(Cyclohex-1-en-1-yl)ethyl)propan-1-amine
N-[2-(1-Cyclohexen-1-yl)ethyl]-1-propanamin [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-1-propanamine [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-1-propanamine [French] [ACD/IUPAC Name]
N-Propyl-1-cyclohexene-1-ethanamine
(2-cyclohex-1-en-1-ylethyl)propylamine
(2-Cyclohex-1-enyl-ethyl)-propyl-amine
[2-(CYCLOHEX-1-EN-1-YL)ETHYL](PROPYL)AMINE
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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: 240.1±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.7±3.0 kJ/mol
    Flash Point: 94.2±13.6 °C
    Index of Refraction: 1.471
    Molar Refractivity: 54.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 0.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.71
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.09
    Polar Surface Area: 12 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 30.0±3.0 dyne/cm
    Molar Volume: 193.6±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0545  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  259.4
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1220.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.75E-005  atm-m3/mole
   Group Method:   1.12E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.625E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -2.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.379
      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)    :   0.5309
   Biowin6 (MITI Non-Linear Model):   0.5308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4842
 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):  6.93 Pa (0.052 mm Hg)
  Log Koa (Koawin est  ): 6.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33E-007 
       Octanol/air (Koa) model:  5.87E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.56E-005 
       Mackay model           :  3.46E-005 
       Octanol/air (Koa) model:  4.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.8567 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.718 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): 2.51E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3382
      Log Koc:  3.529 

 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 = 2.362 (BCF = 229.9)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      68.93  hours   (2.872 days)
    Half-Life from Model Lake :      860.5  hours   (35.85 days)

 Removal In Wastewater Treatment:
    Total removal:              29.53  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.77  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0468          0.442        1000       
   Water     23.3            360          1000       
   Soil      73.8            720          1000       
   Sediment  2.85            3.24e+003    0          
     Persistence Time: 468 hr

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