ChemSpider 2D Image | 3-(1-BENZOFURAN-2-CARBONYL)-1-(4-IODO-2-METHYLPHENYL)THIOUREA | C17H13IN2O2S

3-(1-BENZOFURAN-2-CARBONYL)-1-(4-IODO-2-METHYLPHENYL)THIOUREA

  • Molecular FormulaC17H13IN2O2S
  • Average mass436.267 Da
  • Monoisotopic mass435.974243 Da
  • ChemSpider ID870598

More details:

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

2-Benzofurancarboxamide, N-[[(4-iodo-2-methylphenyl)amino]thioxomethyl]- [ACD/Index Name]
3-(1-BENZOFURAN-2-CARBONYL)-1-(4-IODO-2-METHYLPHENYL)THIOUREA
N-[(4-Iod-2-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-[(4-Iodo-2-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-[(4-Iodo-2-méthylphényl)carbamothioyl]-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
1-(Benzofuran-2-carbonyl)-3-(4-iodo-2-methyl-phenyl)-thiourea
431930-23-3 [RN]
AB00116794-01
AC1LJW4W
AGN-PC-0JZAG3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-023/40856538 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.758
    Molar Refractivity: 104.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 506.62
    ACD/KOC (pH 5.5): 3000.88
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 411.59
    ACD/KOC (pH 7.4): 2437.99
    Polar Surface Area: 86 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 69.2±3.0 dyne/cm
    Molar Volume: 253.9±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-012  (Modified Grain method)
    Subcooled liquid VP: 7E-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):  0.03787
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00095171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.790E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -10.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2562
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0069  (months      )
   Biowin4 (Primary Survey Model) :   3.4336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6093
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4349
 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):  9.33E-008 Pa (7E-010 mm Hg)
  Log Koa (Koawin est  ): 15.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.1 
       Octanol/air (Koa) model:  1.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.9118 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.255 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2561
      Log Koc:  3.408 

 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 = 3.521 (BCF = 3318)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.798E+008  hours   (3.666E+007 days)
    Half-Life from Model Lake : 9.598E+009  hours   (3.999E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.00784         4.51         1000       
   Water     4.29            1.44e+003    1000       
   Soil      60.3            2.88e+003    1000       
   Sediment  35.4            1.3e+004     0          
     Persistence Time: 4.04e+003 hr

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