ChemSpider 2D Image | 1-(2-METHYLPHENOXYMETHYL)PYRAZOLE-3-CARBOHYDRAZIDE | C12H14N4O2

1-(2-METHYLPHENOXYMETHYL)PYRAZOLE-3-CARBOHYDRAZIDE

  • Molecular FormulaC12H14N4O2
  • Average mass246.265 Da
  • Monoisotopic mass246.111679 Da
  • ChemSpider ID5381626

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

1-(2-METHYLPHENOXYMETHYL)PYRAZOLE-3-CARBOHYDRAZIDE
1-[(2-Methylphenoxy)methyl]-1H-pyrazol-3-carbohydrazid [German] [ACD/IUPAC Name]
1-[(2-Methylphenoxy)methyl]-1H-pyrazole-3-carbohydrazide [ACD/IUPAC Name]
1-[(2-Méthylphénoxy)méthyl]-1H-pyrazole-3-carbohydrazide [French] [ACD/IUPAC Name]
1001519-20-5 [RN]
1H-Pyrazole-3-carboxylic acid, 1-[(2-methylphenoxy)methyl]-, hydrazide [ACD/Index Name]
1- o -Tolyloxymethyl-1 H -pyrazole-3-carboxylic acid hydrazide
1-((o-Tolyloxy)methyl)-1H-pyrazole-3-carbohydrazide
1-[(2-methylphenoxy)methyl]pyrazole-3-carbohydrazide
3-carboxylic acid, 1-[(2-methylphenoxy)methyl]-1H-pyrazole-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02554042 [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: 1.626
    Molar Refractivity: 66.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.07
    ACD/LogD (pH 5.5): 0.31
    ACD/BCF (pH 5.5): 1.01
    ACD/KOC (pH 5.5): 35.16
    ACD/LogD (pH 7.4): 0.31
    ACD/BCF (pH 7.4): 1.02
    ACD/KOC (pH 7.4): 35.20
    Polar Surface Area: 82 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 188.7±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-008  (Modified Grain method)
    Subcooled liquid VP: 8.38E-007 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):  1829
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0693e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.171E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -13.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8169
   Biowin2 (Non-Linear Model)     :   0.9119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5220  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0581
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0957
 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):  0.000112 Pa (8.38E-007 mm Hg)
  Log Koa (Koawin est  ): 14.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0268 
       Octanol/air (Koa) model:  199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.492 
       Mackay model           :  0.682 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5116 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.587 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  277.2
      Log Koc:  2.443 

 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 = 0.321 (BCF = 2.094)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.422E+012  hours   (5.926E+010 days)
    Half-Life from Model Lake : 1.552E+013  hours   (6.465E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.81e-008       3.64         1000       
   Water     36              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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