ChemSpider 2D Image | N-Phenylcyclohexanimine | C12H15N

N-Phenylcyclohexanimine

  • Molecular FormulaC12H15N
  • Average mass173.254 Da
  • Monoisotopic mass173.120453 Da
  • ChemSpider ID279178

More details:

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

1132-38-3 [RN]
Benzenamine, N-cyclohexylidene- [ACD/Index Name]
N-Cyclohexylidenebenzenamine
N-Phenylcyclohexanimin [German] [ACD/IUPAC Name]
N-Phenylcyclohexanimine [ACD/IUPAC Name]
N-Phénylcyclohexanimine [French] [ACD/IUPAC Name]
Benzenamine,N-cyclohexylidene-
MFCD05665848
N-cyclohexylideneaniline
tert-Butyl 7-amino-4-oxo-3,4-dihydrospiro[benzo[e][1,3]oxazine-2,4'-piperidine]-1'-carboxylate

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

NSC240845 [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: 261.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 103.6±20.7 °C
Index of Refraction: 1.557
Molar Refractivity: 55.8±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 66.36
ACD/KOC (pH 5.5): 524.84
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 179.71
ACD/KOC (pH 7.4): 1421.22
Polar Surface Area: 12 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 37.1±7.0 dyne/cm
Molar Volume: 173.4±7.0 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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0121  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.455
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.82 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.263E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -1.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7932
   Biowin2 (Non-Linear Model)     :   0.9127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8383  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3364
   Biowin6 (MITI Non-Linear Model):   0.3334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0230
 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):  1.64 Pa (0.0123 mm Hg)
  Log Koa (Koawin est  ): 5.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-006 
       Octanol/air (Koa) model:  8.55E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-005 
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  6.84E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2042 E-12 cm3/molecule-sec
      Half-Life =     1.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.945 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+004
      Log Koc:  4.053 

 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 = 2.768 (BCF = 586)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.00222 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.69  hours
    Half-Life from Model Lake :      128.8  hours   (5.367 days)

 Removal In Wastewater Treatment:
    Total removal:              71.26  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    47.73  percent
    Total to Air:               23.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.16            27.9         1000       
   Water     14.6            360          1000       
   Soil      76.6            720          1000       
   Sediment  5.59            3.24e+003    0          
     Persistence Time: 439 hr

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