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

(2E)-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 ID7905843
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-Allyl-2-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxybenzyliden}hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-N-Allyl-2-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxybenzylidene}hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-N-Allyl-2-{3-[(3,5-diméthyl-4-nitro-1H-pyrazol-1-yl)méthyl]-4-méthoxybenzylidène}hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[[3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl]methylene]-N-2-propen-1-yl-, (2E)- [ACD/Index Name]
(2E)-2-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxybenzylidene}-N-(prop-2-en-1-yl)hydrazinecarbothioamide
[((1E)-2-{3-[(3,5-dimethyl-4-nitropyrazolyl)methyl]-4-methoxyphenyl}-1-azavinyl)amino](prop-2-enylamino)methane-1-thione
1-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde N-allylthiosemicarbazone
956403-00-2 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    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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