ChemSpider 2D Image | N-(3-{[(2,4-Dimethylbenzoyl)carbamothioyl]amino}phenyl)-2-furamide | C21H19N3O3S

N-(3-{[(2,4-Dimethylbenzoyl)carbamothioyl]amino}phenyl)-2-furamide

  • Molecular FormulaC21H19N3O3S
  • Average mass393.459 Da
  • Monoisotopic mass393.114716 Da
  • ChemSpider ID1080214

More details:

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

2-Furancarboxamide, N-[3-[[[(2,4-dimethylbenzoyl)amino]thioxomethyl]amino]phenyl]- [ACD/Index Name]
N-(3-{[(2,4-Dimethylbenzoyl)carbamothioyl]amino}phenyl)-2-furamid [German] [ACD/IUPAC Name]
N-(3-{[(2,4-Dimethylbenzoyl)carbamothioyl]amino}phenyl)-2-furamide [ACD/IUPAC Name]
N-(3-{[(2,4-Diméthylbenzoyl)carbamothioyl]amino}phényl)-2-furamide [French] [ACD/IUPAC Name]
N-(3-{[(2,4-dimethylbenzoyl)carbamothioyl]amino}phenyl)furan-2-carboxamide
700849-69-0 [RN]
AC1LPII3
AGN-PC-0K33ZH
AKOS000473684
AP-970/42250495
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01109290 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.698
    Molar Refractivity: 112.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 315.17
    ACD/KOC (pH 5.5): 2137.48
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 285.96
    ACD/KOC (pH 7.4): 1939.35
    Polar Surface Area: 115 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 64.6±3.0 dyne/cm
    Molar Volume: 292.8±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-015  (Modified Grain method)
    Subcooled liquid VP: 4.54E-012 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):  0.5958
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.857E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -12.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3000
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0173  (months      )
   Biowin4 (Primary Survey Model) :   3.7593  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0866
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5654
 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):  6.05E-010 Pa (4.54E-012 mm Hg)
  Log Koa (Koawin est  ): 16.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.96E+003 
       Octanol/air (Koa) model:  6.04E+003 
   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 = 205.7720 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 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    :  3028
      Log Koc:  3.481 

 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 = 2.682 (BCF = 481.3)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.76E+010  hours   (1.983E+009 days)
    Half-Life from Model Lake : 5.192E+011  hours   (2.163E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.0179          1.25         1000       
   Water     10.3            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  7.85            1.3e+004     0          
     Persistence Time: 2.19e+003 hr

    Click to predict properties on the Chemicalize site


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