ChemSpider 2D Image | N-{2-[(4-Chlorobenzyl)carbamoyl]phenyl}-2-furamide | C19H15ClN2O3

N-{2-[(4-Chlorobenzyl)carbamoyl]phenyl}-2-furamide

  • Molecular FormulaC19H15ClN2O3
  • Average mass354.787 Da
  • Monoisotopic mass354.077118 Da
  • ChemSpider ID1102305

More details:

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

2-Furancarboxamide, N-[2-[[[(4-chlorophenyl)methyl]amino]carbonyl]phenyl]- [ACD/Index Name]
N-{2-[(4-Chlorbenzyl)carbamoyl]phenyl}-2-furamid [German] [ACD/IUPAC Name]
N-{2-[(4-Chlorobenzyl)carbamoyl]phenyl}-2-furamide [ACD/IUPAC Name]
N-{2-[(4-Chlorobenzyl)carbamoyl]phényl}-2-furamide [French] [ACD/IUPAC Name]
494763-41-6 [RN]
AC1LPYAP
AGN-PC-0K3J2O
AI-204/13224011
CHEMBL1323417
N-(2-{[(4-chlorobenzyl)amino]carbonyl}phenyl)-2-furamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000088861 [DBID]
SMR000073029 [DBID]
ZINC01142549 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 486.9±40.0 °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: 248.2±27.3 °C
    Index of Refraction: 1.648
    Molar Refractivity: 96.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 701.97
    ACD/KOC (pH 5.5): 3793.13
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 701.96
    ACD/KOC (pH 7.4): 3793.08
    Polar Surface Area: 71 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 264.1±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.36E-013  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  2.204
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.771E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -11.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8165
   Biowin2 (Non-Linear Model)     :   0.7921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1001  (months      )
   Biowin4 (Primary Survey Model) :   3.5814  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0492
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7590
 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):  3.15E-008 Pa (2.36E-010 mm Hg)
  Log Koa (Koawin est  ): 15.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  95.3 
       Octanol/air (Koa) model:  577 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.2387 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5922
      Log Koc:  3.772 

 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 = 2.384 (BCF = 241.8)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.06E+010  hours   (4.418E+008 days)
    Half-Life from Model Lake : 1.157E+011  hours   (4.82E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.00299         4.33         1000       
   Water     8.62            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.58            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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