ChemSpider 2D Image | 4-Phenylcyclohexanamine | C12H17N

4-Phenylcyclohexanamine

  • Molecular FormulaC12H17N
  • Average mass175.270 Da
  • Monoisotopic mass175.136093 Da
  • ChemSpider ID27780

More details:

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

(E)-4-Phenylcyclohexanamine
19992-45-1 [RN]
243-453-1 [EINECS]
4-Phenylcyclohexanamin [German] [ACD/IUPAC Name]
4-Phenylcyclohexanamine [ACD/IUPAC Name]
4-Phénylcyclohexanamine [French] [ACD/IUPAC Name]
4-phenylcyclohexylamine
4-Phenyl-cyclohexylamine
Cyclohexanamine, 4-phenyl- [ACD/Index Name]
Cyclohexylamine, 4-phenyl-, (E)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00130038 [DBID]
19992-45-1 , 243-453-1 [DBID]
BAS 02718185 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 278.6±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.7±3.0 kJ/mol
    Flash Point: 125.9±19.6 °C
    Index of Refraction: 1.537
    Molar Refractivity: 55.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): -0.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 26 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 38.4±3.0 dyne/cm
    Molar Volume: 178.2±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00316  (Modified Grain method)
    Subcooled liquid VP: 0.00622 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  961.7
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  722.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.578E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -4.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0007
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7834  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3467
   Biowin6 (MITI Non-Linear Model):   0.2425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2324
 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):  0.829 Pa (0.00622 mm Hg)
  Log Koa (Koawin est  ): 7.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E-006 
       Octanol/air (Koa) model:  1.01E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000131 
       Mackay model           :  0.000289 
       Octanol/air (Koa) model:  0.000805 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.5089 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.087 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00021 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1525
      Log Koc:  3.183 

 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 = 1.814 (BCF = 65.22)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      699.7  hours   (29.15 days)
    Half-Life from Model Lake :       7744  hours   (322.7 days)

 Removal In Wastewater Treatment:
    Total removal:               8.82  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.61  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.403           4.17         1000       
   Water     24.8            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.695           3.24e+003    0          
     Persistence Time: 465 hr

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