ChemSpider 2D Image | N-{[2-(Phenylcarbamoyl)phenyl]carbamothioyl}-2-furamide | C19H15N3O3S

N-{[2-(Phenylcarbamoyl)phenyl]carbamothioyl}-2-furamide

  • Molecular FormulaC19H15N3O3S
  • Average mass365.406 Da
  • Monoisotopic mass365.083405 Da
  • ChemSpider ID1175187

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

2-Furancarboxamide, N-[[[2-[(phenylamino)carbonyl]phenyl]amino]thioxomethyl]- [ACD/Index Name]
N-{[2-(Phenylcarbamoyl)phenyl]carbamothioyl}-2-furamid [German] [ACD/IUPAC Name]
N-{[2-(Phenylcarbamoyl)phenyl]carbamothioyl}-2-furamide [ACD/IUPAC Name]
N-{[2-(Phénylcarbamoyl)phényl]carbamothioyl}-2-furamide [French] [ACD/IUPAC Name]
(2-{[(2-furylcarbonylamino)thioxomethyl]amino}phenyl)-N-benzamide
2-({[(FURAN-2-YL)FORMAMIDO]METHANETHIOYL}AMINO)-N-PHENYLBENZAMIDE
2-[3-(Furan-2-carbonyl)-thioureido]-N-phenyl-benzamide
2-{[(2-furoylamino)carbothioyl]amino}-N-phenylbenzamide
2-{[(FURAN-2-YLFORMAMIDO)METHANETHIOYL]AMINO}-N-PHENYLBENZAMIDE
642957-36-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41573331 [DBID]
ZINC01298558 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.724
    Molar Refractivity: 103.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 82.74
    ACD/KOC (pH 5.5): 819.99
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 62.56
    ACD/KOC (pH 7.4): 620.03
    Polar Surface Area: 115 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 70.7±3.0 dyne/cm
    Molar Volume: 260.3±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-014  (Modified Grain method)
    Subcooled liquid VP: 1.85E-011 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):  7.621
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.372E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -12.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3321
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2510  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9417  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1036
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7945
 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):  2.47E-009 Pa (1.85E-011 mm Hg)
  Log Koa (Koawin est  ): 15.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+003 
       Octanol/air (Koa) model:  598 
   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 =  93.7226 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.369 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    :  1154
      Log Koc:  3.062 

 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 = 1.840 (BCF = 69.11)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.596E+010  hours   (2.332E+009 days)
    Half-Life from Model Lake : 6.105E+011  hours   (2.544E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.0119          2.74         1000       
   Water     12.6            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.571           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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