ChemSpider 2D Image | 2-Phenylethanimine | C8H9N

2-Phenylethanimine

  • Molecular FormulaC8H9N
  • Average mass119.164 Da
  • Monoisotopic mass119.073502 Da
  • ChemSpider ID13605873

More details:






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

2-Phenylethanimin [German] [ACD/IUPAC Name]
2-Phenylethanimine [ACD/IUPAC Name]
2-Phényléthanimine [French] [ACD/IUPAC Name]
Benzeneethanimine [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 190.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.4 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 68.9±25.4 °C
Index of Refraction: 1.512
Molar Refractivity: 38.8±0.5 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.93
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.33
Polar Surface Area: 24 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 35.5±7.0 dyne/cm
Molar Volume: 129.3±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.161  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  376.2
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.711E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -2.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8736
   Biowin2 (Non-Linear Model)     :   0.9757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8830  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2923
   Biowin6 (MITI Non-Linear Model):   0.3686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2895
 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):  19.9 Pa (0.149 mm Hg)
  Log Koa (Koawin est  ): 4.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-007 
       Octanol/air (Koa) model:  1.75E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-006 
       Mackay model           :  1.21E-005 
       Octanol/air (Koa) model:  1.4E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3801 E-12 cm3/molecule-sec
      Half-Life =     1.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955
      Log Koc:  2.980 

 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 = 1.490 (BCF = 30.92)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.000237 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.811  hours
    Half-Life from Model Lake :      133.1  hours   (5.546 days)

 Removal In Wastewater Treatment:
    Total removal:              14.09  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.16  percent
    Total to Air:                9.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.71            30.6         1000       
   Water     21.3            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.266           3.24e+003    0          
     Persistence Time: 392 hr




                    

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