ChemSpider 2D Image | 4-Bromo-N-{[2-(2-furoyl)hydrazino]carbothioyl}benzamide | C13H10BrN3O3S

4-Bromo-N-{[2-(2-furoyl)hydrazino]carbothioyl}benzamide

  • Molecular FormulaC13H10BrN3O3S
  • Average mass368.206 Da
  • Monoisotopic mass366.962616 Da
  • ChemSpider ID1482505

More details:

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

2-Furancarboxylic acid, 2-[[(4-bromobenzoyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
4-Brom-N-{[2-(2-furoyl)hydrazino]carbonothioyl}benzamid [German] [ACD/IUPAC Name]
4-bromo-N-[[[2-furanyl(oxo)methyl]hydrazo]-sulfanylidenemethyl]benzamide
4-Bromo-N-{[2-(2-furoyl)hydrazino]carbonothioyl}benzamide [ACD/IUPAC Name]
4-Bromo-N-{[2-(2-furoyl)hydrazino]carbonothioyl}benzamide [French] [ACD/IUPAC Name]
4-Bromo-N-{[2-(2-furoyl)hydrazino]carbothioyl}benzamide
352024-89-6 [RN]
4-bromo-N-[(furan-2-carbonylamino)carbamothioyl]benzamide
4-Bromo-N-[N'-(furan-2-carbonyl)-hydrazinocarbothioyl]-benzamide
4-bromo-N-{[2-(furan-2-ylcarbonyl)hydrazinyl]carbonothioyl}benzamide

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

ZINC02316656 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.660
    Molar Refractivity: 83.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 9.73
    ACD/KOC (pH 5.5): 176.77
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 5.01
    ACD/KOC (pH 7.4): 90.95
    Polar Surface Area: 115 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 66.0±3.0 dyne/cm
    Molar Volume: 227.3±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-012  (Modified Grain method)
    Subcooled liquid VP: 4.59E-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):  23.82
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  167.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.844E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -11.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6721
   Biowin2 (Non-Linear Model)     :   0.2303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1953  (months      )
   Biowin4 (Primary Survey Model) :   3.3684  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4053
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3998
 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):  6.12E-008 Pa (4.59E-010 mm Hg)
  Log Koa (Koawin est  ): 13.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49 
       Octanol/air (Koa) model:  17.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.0384 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.146 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    :  296.2
      Log Koc:  2.472 

 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 = 1.378 (BCF = 23.88)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.57E+009  hours   (2.738E+008 days)
    Half-Life from Model Lake : 7.167E+010  hours   (2.986E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.00281         2.29         1000       
   Water     12.9            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.164           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

    Click to predict properties on the Chemicalize site


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