ChemSpider 2D Image | 2-(3-methoxy-4-nitropyrazol-1-yl)acetohydrazide | C6H9N5O4

2-(3-methoxy-4-nitropyrazol-1-yl)acetohydrazide

  • Molecular FormulaC6H9N5O4
  • Average mass215.167 Da
  • Monoisotopic mass215.065460 Da
  • ChemSpider ID3404734

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

1H-Pyrazole-1-acetic acid, 3-methoxy-4-nitro-, hydrazide [ACD/Index Name]
2-(3-Methoxy-4-nitro-1H-pyrazol-1-yl)acetohydrazid [German] [ACD/IUPAC Name]
2-(3-Methoxy-4-nitro-1H-pyrazol-1-yl)acetohydrazide [ACD/IUPAC Name]
2-(3-Méthoxy-4-nitro-1H-pyrazol-1-yl)acétohydrazide [French] [ACD/IUPAC Name]
2-(3-methoxy-4-nitropyrazol-1-yl)acetohydrazide
512809-30-2 [RN]
(3-Methoxy-4-nitro-pyrazol-1-yl)-acetic acid hydra
(3-Methoxy-4-nitro-pyrazol-1-yl)-acetic acid hydrazide
(3-METHOXY-4-NITRO-PYRAZOL-1-YL)-ACETIC ACIDHYDRAZIDE
2-(3-methoxy-4-nitropyrazolyl)acetohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02549408 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 531.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.1±27.3 °C
    Index of Refraction: 1.675
    Molar Refractivity: 47.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -1.19
    ACD/LogD (pH 5.5): -0.98
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.94
    ACD/LogD (pH 7.4): -0.98
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.95
    Polar Surface Area: 128 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 78.3±7.0 dyne/cm
    Molar Volume: 126.0±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) =  -0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-007  (Modified Grain method)
    Subcooled liquid VP: 4.2E-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):  3366
       log Kow used: -0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.077E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.78  (KowWin est)
  Log Kaw used:  -15.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4720
   Biowin2 (Non-Linear Model)     :   0.4238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2353
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6510
 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):  0.00056 Pa (4.2E-006 mm Hg)
  Log Koa (Koawin est  ): 14.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00536 
       Octanol/air (Koa) model:  85.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.162 
       Mackay model           :  0.3 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7511 E-12 cm3/molecule-sec
      Half-Life =     1.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.7
      Log Koc:  1.336 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.34E+013  hours   (3.058E+012 days)
    Half-Life from Model Lake : 8.008E+014  hours   (3.337E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.05e-010       26.3         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

    Click to predict properties on the Chemicalize site


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