ChemSpider 2D Image | 2,2-Bis(4-chlorophenyl)-N-methylethenimine | C15H11Cl2N

2,2-Bis(4-chlorophenyl)-N-methylethenimine

  • Molecular FormulaC15H11Cl2N
  • Average mass276.160 Da
  • Monoisotopic mass275.026855 Da
  • ChemSpider ID199439

More details:

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

2,2-Bis(4-chlorophenyl)-N-methylethenimine [ACD/IUPAC Name]
2,2-Bis(4-chlorophényl)-N-méthyléthénimine [French] [ACD/IUPAC Name]
2,2-Bis(4-chlorphenyl)-N-methylethenimin [German] [ACD/IUPAC Name]
Benzene, 1,1'-[2-(methylimino)ethenylidene]bis[4-chloro- [ACD/Index Name]
N-[bis(4-chlorophenyl)ethenylidene]methanamine
[Bis-(4-chloro-phenyl)-vinylidene]-methyl-amine
CHEMBL148615

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

NSC22502 [DBID]
NSC402224 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 417.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 206.1±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 78.6±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9467.14
ACD/KOC (pH 5.5): 24421.22
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9467.14
ACD/KOC (pH 7.4): 24421.22
Polar Surface Area: 12 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 37.8±7.0 dyne/cm
Molar Volume: 239.5±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-005  (Modified Grain method)
    Subcooled liquid VP: 8.8E-005 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):  0.3025
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24711 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.778E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2512
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1757  (months      )
   Biowin4 (Primary Survey Model) :   3.1186  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0310
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8115
 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):  0.0117 Pa (8.8E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000256 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00915 
       Mackay model           :  0.02 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.7151 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.139 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.66E+004
      Log Koc:  4.985 

 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 = 3.579 (BCF = 3794)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      56.42  hours   (2.351 days)
    Half-Life from Model Lake :      754.9  hours   (31.45 days)

 Removal In Wastewater Treatment:
    Total removal:              89.00  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.20  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0128          0.738        1000       
   Water     4.94            1.44e+003    1000       
   Soil      47.6            2.88e+003    1000       
   Sediment  47.4            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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