ChemSpider 2D Image | N-(2,4-Dichlorophenyl)-2,5-dimethyl-3-furamide | C13H11Cl2NO2

N-(2,4-Dichlorophenyl)-2,5-dimethyl-3-furamide

  • Molecular FormulaC13H11Cl2NO2
  • Average mass284.138 Da
  • Monoisotopic mass283.016693 Da
  • ChemSpider ID17582101

More details:

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

3-Furancarboxamide, N-(2,4-dichlorophenyl)-2,5-dimethyl- [ACD/Index Name]
915924-32-2 [RN]
N-(2,4-Dichlorophenyl)-2,5-dimethyl-3-furamide [ACD/IUPAC Name]
N-(2,4-Dichlorophényl)-2,5-diméthyl-3-furamide [French] [ACD/IUPAC Name]
N-(2,4-Dichlorophenyl)-2,5-dimethyl-3-furancarboxamide
N-(2,4-Dichlorphenyl)-2,5-dimethyl-3-furamid [German] [ACD/IUPAC Name]
2,5-Dimethyl-furan-3-carboxylic acid (2,4-dichloro-phenyl)-amide
N-(2,4-dichlorophenyl)-2,5-dimethylfuran-3-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: 323.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 149.7±27.9 °C
Index of Refraction: 1.616
Molar Refractivity: 72.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1042.16
ACD/KOC (pH 5.5): 5033.10
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1042.06
ACD/KOC (pH 7.4): 5032.64
Polar Surface Area: 42 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 207.6±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-008  (Modified Grain method)
    Subcooled liquid VP: 2.87E-006 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):  7.229
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.163E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -7.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5669
   Biowin2 (Non-Linear Model)     :   0.2294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9541  (months      )
   Biowin4 (Primary Survey Model) :   3.1755  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1216
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6616
 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):  0.000383 Pa (2.87E-006 mm Hg)
  Log Koa (Koawin est  ): 11.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00784 
       Octanol/air (Koa) model:  0.0571 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.221 
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  0.821 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.9609 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1412
      Log Koc:  3.150 

 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 = 2.295 (BCF = 197.3)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.211E+006  hours   (5.046E+004 days)
    Half-Life from Model Lake : 1.321E+007  hours   (5.504E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.00501         4.59         1000       
   Water     8.83            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.02            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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