ChemSpider 2D Image | MFCD00088738 | C14H11Cl2N

MFCD00088738

  • Molecular FormulaC14H11Cl2N
  • Average mass264.150 Da
  • Monoisotopic mass263.026855 Da
  • ChemSpider ID488086

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(2,4-Dichlorophenyl)-N-(4-methylphenyl)methanimine [ACD/IUPAC Name]
(E)-1-(2,4-Dichlorophényl)-N-(4-méthylphényl)méthanimine [French] [ACD/IUPAC Name]
(E)-1-(2,4-Dichlorphenyl)-N-(4-methylphenyl)methanimin [German] [ACD/IUPAC Name]
14717-13-6 [RN]
Benzenamine, N-[(1E)-(2,4-dichlorophenyl)methylene]-4-methyl- [ACD/Index Name]
MFCD00088738
N-(2,4-DICHLOROBENZYLIDENE)-P-TOLUIDINE
N-[(E)-(2,4-Dichlorophenyl)methylene]-4-methylaniline
N-[(E)-(2,4-dichlorophenyl)methylidene]-4-methylaniline
(1E)-2-(2,4-dichlorophenyl)-1-(4-methylphenyl)-1-azaethene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0399/0018380 [DBID]
ZINC00058781 [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: 384.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 186.3±27.9 °C
Index of Refraction: 1.577
Molar Refractivity: 74.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3021.31
ACD/KOC (pH 5.5): 10777.32
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3026.33
ACD/KOC (pH 7.4): 10795.24
Polar Surface Area: 12 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 38.1±7.0 dyne/cm
Molar Volume: 223.4±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000147 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):  0.9831
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.415E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -2.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3116
   Biowin2 (Non-Linear Model)     :   0.0148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1274  (months      )
   Biowin4 (Primary Survey Model) :   3.0674  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0279
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9752
 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):  0.0196 Pa (0.000147 mm Hg)
  Log Koa (Koawin est  ): 7.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  1.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0055 
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.000882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8211 E-12 cm3/molecule-sec
      Half-Life =     1.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.033E+004
      Log Koc:  4.956 

 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 = 3.179 (BCF = 1510)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.62  hours
    Half-Life from Model Lake :      328.6  hours   (13.69 days)

 Removal In Wastewater Treatment:
    Total removal:              79.13  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.94  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.566           29.1         1000       
   Water     7.47            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  24.9            1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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