ChemSpider 2D Image | N-Phenylmethanimine | C7H7N

N-Phenylmethanimine

  • Molecular FormulaC7H7N
  • Average mass105.137 Da
  • Monoisotopic mass105.057846 Da
  • ChemSpider ID59405

More details:

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

100-62-9 [RN]
202-871-4 [EINECS]
Benzenamine, N-methylene- [ACD/Index Name]
Methanimine, N-phenyl-
methyleneaminobenzene
N-Methylenebenzenamine
N-Phenylmethanimin [German] [ACD/IUPAC Name]
N-Phenylmethanimine [ACD/IUPAC Name]
N-Phénylméthanimine [French] [ACD/IUPAC Name]
25656-96-6 [RN]
More...

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

NCIOpen2_002162 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 169.8±23.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.0±3.0 kJ/mol
Flash Point: 47.7±23.4 °C
Index of Refraction: 1.496
Molar Refractivity: 35.1±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 24.30
ACD/KOC (pH 5.5): 324.54
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.02
ACD/KOC (pH 7.4): 387.55
Polar Surface Area: 12 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 30.4±7.0 dyne/cm
Molar Volume: 120.2±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5177
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6160 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.085E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -1.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8256
   Biowin2 (Non-Linear Model)     :   0.9649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9888  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4899
   Biowin6 (MITI Non-Linear Model):   0.6273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6031
 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):  495 Pa (3.71 mm Hg)
  Log Koa (Koawin est  ): 2.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E-009 
       Octanol/air (Koa) model:  1.83E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.19E-007 
       Mackay model           :  4.85E-007 
       Octanol/air (Koa) model:  1.46E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0729 E-12 cm3/molecule-sec
      Half-Life =     3.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.52E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 0.507 (BCF = 3.211)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.00122 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.538  hours
    Half-Life from Model Lake :      102.8  hours   (4.282 days)

 Removal In Wastewater Treatment:
    Total removal:              34.73  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.38  percent
    Total to Air:               33.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       27.7            83.5         1000       
   Water     46.8            360          1000       
   Soil      25.4            720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 150 hr

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