ChemSpider 2D Image | N-[(3-Chlorophenyl)carbamothioyl]-2-furamide | C12H9ClN2O2S

N-[(3-Chlorophenyl)carbamothioyl]-2-furamide

  • Molecular FormulaC12H9ClN2O2S
  • Average mass280.730 Da
  • Monoisotopic mass280.007324 Da
  • ChemSpider ID645191

More details:

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

2-Furancarboxamide, N-[[(3-chlorophenyl)amino]thioxomethyl]- [ACD/Index Name]
N-[(3-Chlorophenyl)carbamothioyl]-2-furamide [ACD/IUPAC Name]
N-[(3-Chlorophényl)carbamothioyl]-2-furamide [French] [ACD/IUPAC Name]
N-[(3-Chlorphenyl)carbamothioyl]-2-furamid [German] [ACD/IUPAC Name]
1-(3-Chloro-phenyl)-3-(furan-2-carbonyl)-thiourea
1-(3-CHLOROPHENYL)-3-(FURAN-2-CARBONYL)THIOUREA
82366-75-4 [RN]
N-[(3-chlorophenyl)carbamothioyl]furan-2-carboxamide
N-{[(3-chlorophenyl)amino]carbonothioyl}-2-furamide
STK054426

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

BIM-0001664.P001 [DBID]
CBMicro_001889 [DBID]
ZINC00170758 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.686
    Molar Refractivity: 73.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 55.52
    ACD/KOC (pH 5.5): 616.41
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 44.43
    ACD/KOC (pH 7.4): 493.35
    Polar Surface Area: 86 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 66.0±3.0 dyne/cm
    Molar Volume: 193.4±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-009  (Modified Grain method)
    Subcooled liquid VP: 5.03E-007 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):  27.37
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.298E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -8.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8518
   Biowin2 (Non-Linear Model)     :   0.9160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2638  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1939
   Biowin6 (MITI Non-Linear Model):   0.0397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3699
 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):  6.71E-005 Pa (5.03E-007 mm Hg)
  Log Koa (Koawin est  ): 12.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0447 
       Octanol/air (Koa) model:  0.253 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.618 
       Mackay model           :  0.782 
       Octanol/air (Koa) model:  0.953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.4276 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.7 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  139.5
      Log Koc:  2.144 

 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 = 1.791 (BCF = 61.87)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.375E+007  hours   (9.897E+005 days)
    Half-Life from Model Lake : 2.591E+008  hours   (1.08E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.000996        3.54         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.478           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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