ChemSpider 2D Image | (1E)-N-(4-Chlorophenyl)-1-phenylethanimine | C14H12ClN

(1E)-N-(4-Chlorophenyl)-1-phenylethanimine

  • Molecular FormulaC14H12ClN
  • Average mass229.705 Da
  • Monoisotopic mass229.065826 Da
  • ChemSpider ID644090

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-N-(4-Chlorophenyl)-1-phenylethanimine [ACD/IUPAC Name]
(1E)-N-(4-Chlorophényl)-1-phényléthanimine [French] [ACD/IUPAC Name]
(1E)-N-(4-Chlorphenyl)-1-phenylethanimin [German] [ACD/IUPAC Name]
Benzenamine, 4-chloro-N-[(1E)-1-phenylethylidene]- [ACD/Index Name]
25287-19-8 [RN]
4-chloro-N-(1-phenylethylidene)aniline
4-chloro-n-[(1e)-1-phenylethylidene]aniline
N-(4-Chlorophenyl)-1-phenylethanimine [ACD/IUPAC Name]
N-(4-CHLOROPHENYL)-1-PHENYL-ETHANIMINE

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

AE-406/41056041 [DBID]
Maybridge3_003277 [DBID]
ZINC00163507 [DBID]
ZINC04696882 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 320.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 147.3±25.7 °C
Index of Refraction: 1.562
Molar Refractivity: 69.4±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1277.46
ACD/KOC (pH 5.5): 5812.69
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1285.09
ACD/KOC (pH 7.4): 5847.42
Polar Surface Area: 12 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 36.5±7.0 dyne/cm
Molar Volume: 214.1±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000219  (Modified Grain method)
    Subcooled liquid VP: 0.000514 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):  1.627
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.068E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -2.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5839
   Biowin2 (Non-Linear Model)     :   0.3847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5069  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1093
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2864
 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):  0.0685 Pa (0.000514 mm Hg)
  Log Koa (Koawin est  ): 7.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38E-005 
       Octanol/air (Koa) model:  6.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00158 
       Mackay model           :  0.00349 
       Octanol/air (Koa) model:  0.000496 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9677 E-12 cm3/molecule-sec
      Half-Life =     1.792 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.577E+004
      Log Koc:  4.746 

 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 = 3.153 (BCF = 1423)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.71  hours
    Half-Life from Model Lake :        244  hours   (10.17 days)

 Removal In Wastewater Treatment:
    Total removal:              78.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.53  percent
    Total to Air:                0.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.21            43           1000       
   Water     9.75            900          1000       
   Soil      66.7            1.8e+003     1000       
   Sediment  22.3            8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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