ChemSpider 2D Image | 1-Phenylcyclohexanamine | C12H17N

1-Phenylcyclohexanamine

  • Molecular FormulaC12H17N
  • Average mass175.270 Da
  • Monoisotopic mass175.136093 Da
  • ChemSpider ID29546

More details:

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

1-Phenylcyclohexanamin [German] [ACD/IUPAC Name]
1-Phenylcyclohexanamine [ACD/IUPAC Name]
1-Phénylcyclohexanamine [French] [ACD/IUPAC Name]
1-Phenylcyclohexylamine
2201-24-3 [RN]
Cyclohexanamine, 1-phenyl- [ACD/Index Name]
1934-71-0 [RN]
1-Amino-1-phenylcyclohexane
1-phenylcyclohexan-1-amine
1-Phenyl-cyclohexylamine
More...

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

HBO2D49I2S [DBID]
AI3-05775 [DBID]
CCRIS 4693 [DBID]
CI 401 [DBID]
DEA No. 7460 [DBID]
NCIOpen2_004407 [DBID]
NSC172122 [DBID]
NSC78291 [DBID]
UNII:HBO2D49I2S [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: 273.1±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 121.6±16.8 °C
Index of Refraction: 1.542
Molar Refractivity: 55.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.16
Polar Surface Area: 26 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 176.6±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00344  (Modified Grain method)
    Subcooled liquid VP: 0.0076 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):  896.2
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1018 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl 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]:  8.853E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -4.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7621
   Biowin2 (Non-Linear Model)     :   0.8463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4313
   Biowin6 (MITI Non-Linear Model):   0.3460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1799
 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):  1.01 Pa (0.0076 mm Hg)
  Log Koa (Koawin est  ): 7.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E-006 
       Octanol/air (Koa) model:  1.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000107 
       Mackay model           :  0.000237 
       Octanol/air (Koa) model:  0.000862 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3610 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1438
      Log Koc:  3.158 

 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 = 1.842 (BCF = 69.5)
       log Kow used: 3.30 (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:               9.28  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.319           7.93         1000       
   Water     18.3            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.83            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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