ChemSpider 2D Image | 3-Chloro-N-{(E)-[5-(2-chloro-5-nitrophenyl)-2-furyl]methylene}-4-methylaniline | C18H12Cl2N2O3

3-Chloro-N-{(E)-[5-(2-chloro-5-nitrophenyl)-2-furyl]methylene}-4-methylaniline

  • Molecular FormulaC18H12Cl2N2O3
  • Average mass375.206 Da
  • Monoisotopic mass374.022491 Da
  • ChemSpider ID1246396

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(3-Chlor-4-methylphenyl)-1-[5-(2-chlor-5-nitrophenyl)-2-furyl]methanimin [German] [ACD/IUPAC Name]
(E)-N-(3-Chloro-4-methylphenyl)-1-[5-(2-chloro-5-nitrophenyl)-2-furyl]methanimine [ACD/IUPAC Name]
(E)-N-(3-Chloro-4-méthylphényl)-1-[5-(2-chloro-5-nitrophényl)-2-furyl]méthanimine [French] [ACD/IUPAC Name]
340968-01-6 [RN]
3-Chloro-N-[[5-(2-chloro-5-nitrophenyl)-2-furanyl]methylene]-4-methylbenzenamine
3-Chloro-N-{(E)-[5-(2-chloro-5-nitrophenyl)-2-furyl]methylene}-4-methylaniline
Benzenamine, 3-chloro-N-[(1E)-[5-(2-chloro-5-nitrophenyl)-2-furanyl]methylene]-4-methyl- [ACD/Index Name]
(1E)-N-(3-CHLORO-4-METHYLPHENYL)-1-[5-(2-CHLORO-5-NITROPHENYL)FURAN-2-YL]METHANIMINE
(3-Chloro-4-methyl-phenyl)-[5-(2-chloro-5-nitro-phenyl)-furan-2-ylmethylene]-amine
3-chloro-N-{(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene}-4-methylaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1877/0079015 [DBID]
ZINC01436818 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 539.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 280.2±30.1 °C
Index of Refraction: 1.634
Molar Refractivity: 97.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3097.29
ACD/KOC (pH 5.5): 10974.77
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3098.40
ACD/KOC (pH 7.4): 10978.68
Polar Surface Area: 71 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 271.1±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-009  (Modified Grain method)
    Subcooled liquid VP: 7.9E-008 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):  0.01362
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.661E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -6.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0463
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7124  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7988  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4819
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2847
 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):  1.05E-005 Pa (7.9E-008 mm Hg)
  Log Koa (Koawin est  ): 12.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.285 
       Octanol/air (Koa) model:  0.326 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.911 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2566 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.178E+006
      Log Koc:  6.338 

 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 = 3.912 (BCF = 8158)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.301E+004  hours   (2625 days)
    Half-Life from Model Lake : 6.875E+005  hours   (2.865E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0195          5.32         1000       
   Water     1.51            4.32e+003    1000       
   Soil      51.1            8.64e+003    1000       
   Sediment  47.3            3.89e+004    0          
     Persistence Time: 9.63e+003 hr

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