ChemSpider 2D Image | 2-(4,5-Dimethoxy-2-nitrobenzylidene)hydrazinecarbothioamide | C10H12N4O4S

2-(4,5-Dimethoxy-2-nitrobenzylidene)hydrazinecarbothioamide

  • Molecular FormulaC10H12N4O4S
  • Average mass284.292 Da
  • Monoisotopic mass284.057922 Da
  • ChemSpider ID605619

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

2-(4,5-Dimethoxy-2-nitrobenzyliden)hydrazincarbothioamid [German] [ACD/IUPAC Name]
2-(4,5-Dimethoxy-2-nitrobenzylidene)hydrazinecarbothioamide [ACD/IUPAC Name]
2-(4,5-Diméthoxy-2-nitrobenzylidène)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[(4,5-dimethoxy-2-nitrophenyl)methylene]- [ACD/Index Name]
(2E)-2-(4,5-Dimethoxy-2-nitrobenzylidene)hydrazinecarbothioamide [ACD/IUPAC Name]
[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]thiourea
{[(4,5-dimethoxy-2-nitrophenyl)methylidene]amino}thiourea
2-nitro-4,5-dimethoxybenzaldehyde thiosemicarbazone
349463-45-2 [RN]
4,5-dimethoxy-2-nitrobenzaldehyde thiosemicarbazone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00068899 [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: 488.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 249.2±31.5 °C
    Index of Refraction: 1.625
    Molar Refractivity: 69.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.86
    ACD/KOC (pH 5.5): 251.68
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 15.82
    ACD/KOC (pH 7.4): 251.02
    Polar Surface Area: 147 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 52.7±7.0 dyne/cm
    Molar Volume: 196.7±7.0 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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-008  (Modified Grain method)
    Subcooled liquid VP: 2.52E-006 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):  359.4
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.573 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.150E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -10.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7811
   Biowin2 (Non-Linear Model)     :   0.9747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2309  (months      )
   Biowin4 (Primary Survey Model) :   3.6889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2034
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0933
 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):  0.000336 Pa (2.52E-006 mm Hg)
  Log Koa (Koawin est  ): 12.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00893 
       Octanol/air (Koa) model:  0.359 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.244 
       Mackay model           :  0.417 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.1146 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.33 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  242.8
      Log Koc:  2.385 

 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 = 0.413 (BCF = 2.589)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.096E+009  hours   (8.733E+007 days)
    Half-Life from Model Lake : 2.286E+010  hours   (9.527E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       6.25e-006       2.76         1000       
   Water     35.7            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.46e+003 hr

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