ChemSpider 2D Image | N-[2-(2-Carbamothioylhydrazino)-2-oxoethyl]benzamide | C10H12N4O2S

N-[2-(2-Carbamothioylhydrazino)-2-oxoethyl]benzamide

  • Molecular FormulaC10H12N4O2S
  • Average mass252.293 Da
  • Monoisotopic mass252.068100 Da
  • ChemSpider ID2546559

More details:

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

N-[2-(2-Carbamothioylhydrazino)-2-oxoethyl]benzamid [German] [ACD/IUPAC Name]
N-[2-(2-Carbamothioylhydrazino)-2-oxoethyl]benzamide [ACD/IUPAC Name]
N-[2-(2-Carbamothioylhydrazino)-2-oxoéthyl]benzamide [French] [ACD/IUPAC Name]
83530-35-2 [RN]
MFCD00172389 [MDL number]
N-(2-(2-(AMINOCARBOTHIOYL)HYDRAZINO)-2-OXOETHYL)BENZENECARBOXAMIDE
N-(carbamothioylamino)-2-(phenylformamido)acetamide
N-{2-[2-(aminocarbothioyl)hydrazino]-2-oxoethyl}benzenecarboxamide

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

ZINC02555687 [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: 1.641
    Molar Refractivity: 67.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 5
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: -0.42
    ACD/LogD (pH 5.5): -0.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.97
    ACD/LogD (pH 7.4): -0.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.73
    Polar Surface Area: 128 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 68.9±3.0 dyne/cm
    Molar Volume: 186.2±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) =  -1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-011  (Modified Grain method)
    Subcooled liquid VP: 1.01E-008 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):  1.63e+004
       log Kow used: -1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8147e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.670E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.36  (KowWin est)
  Log Kaw used:  -12.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1758
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8995  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0676
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5326
 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):  1.35E-006 Pa (1.01E-008 mm Hg)
  Log Koa (Koawin est  ): 11.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23 
       Octanol/air (Koa) model:  0.0587 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.825 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.6495 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.05
      Log Koc:  1.691 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.085E+011  hours   (8.688E+009 days)
    Half-Life from Model Lake : 2.275E+012  hours   (9.478E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.04e-006       2.58         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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