ChemSpider 2D Image | N-{[2-(2-Methoxybenzoyl)hydrazino]carbonothioyl}-2-nitrobenzamide | C16H14N4O5S

N-{[2-(2-Methoxybenzoyl)hydrazino]carbonothioyl}-2-nitrobenzamide

  • Molecular FormulaC16H14N4O5S
  • Average mass374.371 Da
  • Monoisotopic mass374.068481 Da
  • ChemSpider ID3024550

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

Benzoic acid, 2-methoxy-, 2-[[(2-nitrobenzoyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
N-{[2-(2-Methoxybenzoyl)hydrazino]carbonothioyl}-2-nitrobenzamid [German] [ACD/IUPAC Name]
N-{[2-(2-Methoxybenzoyl)hydrazino]carbonothioyl}-2-nitrobenzamide [ACD/IUPAC Name]
N-{[2-(2-Méthoxybenzoyl)hydrazino]carbonothioyl}-2-nitrobenzamide [French] [ACD/IUPAC Name]
2-METHOXY-N-({[(2-NITROPHENYL)FORMAMIDO]METHANETHIOYL}AMINO)BENZAMIDE
440632-22-4 [RN]
MFCD03921532
N-({[(2-methoxyphenyl)carbonylamino]amino}thioxomethyl)(2-nitrophenyl)carboxamide
N-({2-[(2-methoxyphenyl)carbonyl]hydrazinyl}carbonothioyl)-2-nitrobenzamide
N-[[(2-methoxybenzoyl)amino]carbamothioyl]-2-nitrobenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01926553 [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: 1.657
    Molar Refractivity: 97.2±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.48
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 7.01
    ACD/KOC (pH 5.5): 138.70
    ACD/LogD (pH 7.4): 0.83
    ACD/BCF (pH 7.4): 1.82
    ACD/KOC (pH 7.4): 35.96
    Polar Surface Area: 157 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 66.9±3.0 dyne/cm
    Molar Volume: 264.2±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-014  (Modified Grain method)
    Subcooled liquid VP: 7.32E-012 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):  31.85
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.871E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -14.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6063
   Biowin2 (Non-Linear Model)     :   0.5309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0899  (months      )
   Biowin4 (Primary Survey Model) :   3.4818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5742
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6109
 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):  9.76E-010 Pa (7.32E-012 mm Hg)
  Log Koa (Koawin est  ): 16.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E+003 
       Octanol/air (Koa) model:  6.73E+003 
   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 =  94.5878 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.357 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  288.5
      Log Koc:  2.460 

 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 = 0.879 (BCF = 7.561)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.133E+013  hours   (4.72E+011 days)
    Half-Life from Model Lake : 1.236E+014  hours   (5.149E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.000167        2.71         1000       
   Water     22.1            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.94e+003 hr

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