ChemSpider 2D Image | N-Allyl-2-(3-nitrobenzoyl)hydrazinecarbothioamide | C11H12N4O3S

N-Allyl-2-(3-nitrobenzoyl)hydrazinecarbothioamide

  • Molecular FormulaC11H12N4O3S
  • Average mass280.303 Da
  • Monoisotopic mass280.063019 Da
  • ChemSpider ID3558460

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

2-(3-nitrobenzoyl)-N-(prop-2-en-1-yl)hydrazinecarbothioamide
Benzoic acid, 3-nitro-, 2-[(2-propen-1-ylamino)thioxomethyl]hydrazide [ACD/Index Name]
N-Allyl-2-(3-nitrobenzoyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
N-Allyl-2-(3-nitrobenzoyl)hydrazinecarbothioamide [ACD/IUPAC Name]
N-Allyl-2-(3-nitrobenzoyl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
(3-nitrophenyl)-N-{[(prop-2-enylamino)thioxomethyl]amino}carboxamide
1-[(3-nitrobenzoyl)amino]-3-prop-2-enylthiourea
17050-34-9 [RN]
2-[(3-nitrophenyl)carbonyl]-N-(prop-2-en-1-yl)hydrazinecarbothioamide
3-nitro-N-{[(prop-2-en-1-yl)carbamothioyl]amino}benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04693883 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.632
    Molar Refractivity: 74.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 4.39
    ACD/KOC (pH 5.5): 100.30
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 3.98
    ACD/KOC (pH 7.4): 90.97
    Polar Surface Area: 131 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 208.9±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-009  (Modified Grain method)
    Subcooled liquid VP: 9.7E-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):  505.8
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1190 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.479E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -12.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5192
   Biowin2 (Non-Linear Model)     :   0.3124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3559  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5404  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4548
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5222
 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):  1.29E-005 Pa (9.7E-008 mm Hg)
  Log Koa (Koawin est  ): 14.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.232 
       Octanol/air (Koa) model:  24.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.893 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.7083 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.770 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  236.9
      Log Koc:  2.375 

 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 = 0.300 (BCF = 1.995)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.034E+011  hours   (8.474E+009 days)
    Half-Life from Model Lake : 2.219E+012  hours   (9.244E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       7.71e-007       1.44         1000       
   Water     36.5            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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