ChemSpider 2D Image | 3,5-Dichloro-N-[(E)-mesitylmethylene]aniline | C16H15Cl2N

3,5-Dichloro-N-[(E)-mesitylmethylene]aniline

  • Molecular FormulaC16H15Cl2N
  • Average mass292.203 Da
  • Monoisotopic mass291.058167 Da
  • ChemSpider ID593537

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(3,5-dichlorophenyl)-1-(2,4,6-trimethylphenyl)methanimine
(E)-N-(3,5-Dichlorophenyl)-1-mesitylmethanimine [ACD/IUPAC Name]
(E)-N-(3,5-Dichlorophényl)-1-mésitylméthanimine [French] [ACD/IUPAC Name]
(E)-N-(3,5-Dichlorphenyl)-1-mesitylmethanimin [German] [ACD/IUPAC Name]
3,5-Dichloro-N-[(E)-mesitylmethylene]aniline
Benzenamine, 3,5-dichloro-N-[(1E)-(2,4,6-trimethylphenyl)methylene]- [ACD/Index Name]
(1E)-1-(3,5-dichlorophenyl)-2-(2,4,6-trimethylphenyl)-1-azaethene
(3,5-Dichloro-phenyl)-(2,4,6-trimethyl-benzylidene)-amine
(3,5-dichlorophenyl)(mesitylmethylene)amine
(3,5-dichlorophenyl)[(1E)-mesitylmethylene]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/10729020 [DBID]
ZINC00046505 [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: 431.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 214.9±28.7 °C
    Index of Refraction: 1.567
    Molar Refractivity: 82.9±0.5 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.72
    ACD/LogD (pH 5.5): 6.07
    ACD/BCF (pH 5.5): 24009.55
    ACD/KOC (pH 5.5): 47517.71
    ACD/LogD (pH 7.4): 6.07
    ACD/BCF (pH 7.4): 24049.65
    ACD/KOC (pH 7.4): 47597.09
    Polar Surface Area: 12 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 35.0±7.0 dyne/cm
    Molar Volume: 253.9±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-006  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  0.07896
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.006E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -2.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4076
   Biowin2 (Non-Linear Model)     :   0.0311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9157  (months      )
   Biowin4 (Primary Survey Model) :   2.8899  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0109
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5278
 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):  0.00548 Pa (4.11E-005 mm Hg)
  Log Koa (Koawin est  ): 8.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000547 
       Octanol/air (Koa) model:  0.000112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0194 
       Mackay model           :  0.042 
       Octanol/air (Koa) model:  0.00886 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7019 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.419E+005
      Log Koc:  5.384 

 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 = 4.022 (BCF = 1.052e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.53  hours
    Half-Life from Model Lake :      312.8  hours   (13.03 days)

 Removal In Wastewater Treatment:
    Total removal:              92.65  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.82  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0738          5.74         1000       
   Water     2.57            1.44e+003    1000       
   Soil      37.4            2.88e+003    1000       
   Sediment  60              1.3e+004     0          
     Persistence Time: 3.73e+003 hr

    Click to predict properties on the Chemicalize site


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