ChemSpider 2D Image | N-(4-Chloro-2,5-dimethoxyphenyl)-5-(2,3-dichlorophenyl)-2-furamide | C19H14Cl3NO4

N-(4-Chloro-2,5-dimethoxyphenyl)-5-(2,3-dichlorophenyl)-2-furamide

  • Molecular FormulaC19H14Cl3NO4
  • Average mass426.678 Da
  • Monoisotopic mass424.998840 Da
  • ChemSpider ID1072177

More details:

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

2-Furancarboxamide, N-(4-chloro-2,5-dimethoxyphenyl)-5-(2,3-dichlorophenyl)- [ACD/Index Name]
N-(4-Chlor-2,5-dimethoxyphenyl)-5-(2,3-dichlorphenyl)-2-furamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)-5-(2,3-dichlorophenyl)-2-furamide [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)-5-(2,3-dichlorophényl)-2-furamide [French] [ACD/IUPAC Name]
5-(2,3-Dichloro-phenyl)-furan-2-carboxylic acid (4-chloro-2,5-dimethoxy-phenyl)-amide
N-(4-chloro-2,5-dimethoxyphenyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 487.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.5±28.7 °C
Index of Refraction: 1.622
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21710.38
ACD/KOC (pH 5.5): 44235.41
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21697.16
ACD/KOC (pH 7.4): 44208.46
Polar Surface Area: 61 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 300.2±3.0 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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-012  (Modified Grain method)
    Subcooled liquid VP: 8.07E-010 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):  0.08897
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0063931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.373E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -11.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4711
   Biowin2 (Non-Linear Model)     :   0.1291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4660  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0958  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0367
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4097
 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):  1.08E-007 Pa (8.07E-010 mm Hg)
  Log Koa (Koawin est  ): 16.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.9 
       Octanol/air (Koa) model:  5.96E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5947 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.738E+004
      Log Koc:  4.240 

 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 = 3.241 (BCF = 1741)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.093E+009  hours   (3.789E+008 days)
    Half-Life from Model Lake :  9.92E+010  hours   (4.133E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.000322        3.64         1000       
   Water     2.71            4.32e+003    1000       
   Soil      80.2            8.64e+003    1000       
   Sediment  17.1            3.89e+004    0          
     Persistence Time: 9.72e+003 hr

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