ChemSpider 2D Image | 2-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-[(E)-2-thienylmethylene]acetohydrazide | C12H13N5O3S

2-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-[(E)-2-thienylmethylene]acetohydrazide

  • Molecular FormulaC12H13N5O3S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5263475

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-1-acetic acid, 3,5-dimethyl-4-nitro-, 2-[(1E)-2-thienylmethylene]hydrazide [ACD/Index Name]
2-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-[(E)-2-thienylmethylen]acetohydrazid [German] [ACD/IUPAC Name]
2-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-[(E)-2-thienylmethylene]acetohydrazide [ACD/IUPAC Name]
2-(3,5-Diméthyl-4-nitro-1H-pyrazol-1-yl)-N'-[(E)-2-thiénylméthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-[(E)-thiophen-2-ylmethylidene]acetohydrazide
2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-N-[(E)-2-thenylideneamino]acetamide
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
958946-81-1 [RN]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-010  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  87.57
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2195.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -12.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4055
   Biowin2 (Non-Linear Model)     :   0.0624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2007  (months      )
   Biowin4 (Primary Survey Model) :   3.1589  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2425
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3487
 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):  3.83E-006 Pa (2.87E-008 mm Hg)
  Log Koa (Koawin est  ): 14.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  91.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.0221 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3352
      Log Koc:  3.525 

 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 = 0.845 (BCF = 7.003)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.523E+011  hours   (6.345E+009 days)
    Half-Life from Model Lake : 1.661E+012  hours   (6.922E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       2.13e-006       3.83         1000       
   Water     22.9            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.9e+003 hr

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