ChemSpider 2D Image | N-Allyl-2-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxybenzylidene}hydrazinecarbothioamide | C18H22N6O3S

N-Allyl-2-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxybenzylidene}hydrazinecarbothioamide

  • Molecular FormulaC18H22N6O3S
  • Average mass402.471 Da
  • Monoisotopic mass402.147400 Da
  • ChemSpider ID2940237

More details:

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

Hydrazinecarbothioamide, 2-[[3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl]methylene]-N-2-propen-1-yl- [ACD/Index Name]
N-Allyl-2-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxybenzyliden}hydrazincarbothioamid [German] [ACD/IUPAC Name]
N-Allyl-2-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxybenzylidene}hydrazinecarbothioamide [ACD/IUPAC Name]
N-Allyl-2-{3-[(3,5-diméthyl-4-nitro-1H-pyrazol-1-yl)méthyl]-4-méthoxybenzylidène}hydrazinecarbothioamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 564.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.2±32.9 °C
Index of Refraction: 1.625
Molar Refractivity: 110.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 300.85
ACD/KOC (pH 5.5): 2068.23
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 300.32
ACD/KOC (pH 7.4): 2064.61
Polar Surface Area: 141 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 311.9±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-011  (Modified Grain method)
    Subcooled liquid VP: 3.04E-009 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):  0.1397
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.202E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -11.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7023
   Biowin2 (Non-Linear Model)     :   0.7066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8781  (months      )
   Biowin4 (Primary Survey Model) :   3.3042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2404
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0461
 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):  4.05E-007 Pa (3.04E-009 mm Hg)
  Log Koa (Koawin est  ): 16.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4 
       Octanol/air (Koa) model:  7.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.4886 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.847E+004
      Log Koc:  4.266 

 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 = 2.849 (BCF = 705.6)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.559E+010  hours   (1.483E+009 days)
    Half-Life from Model Lake : 3.883E+011  hours   (1.618E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       6.32e-005       1.05         1000       
   Water     7.42            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.45            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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