ChemSpider 2D Image | Methyl 3,5-dimethyl-4-nitro-1H-pyrazole-1-propanoate | C9H13N3O4

Methyl 3,5-dimethyl-4-nitro-1H-pyrazole-1-propanoate

  • Molecular FormulaC9H13N3O4
  • Average mass227.217 Da
  • Monoisotopic mass227.090607 Da
  • ChemSpider ID2541405

More details:

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

1H-Pyrazole-1-propanoic acid, 3,5-dimethyl-4-nitro-, methyl ester [ACD/Index Name]
3-(3,5-Diméthyl-4-nitro-1H-pyrazol-1-yl)propanoate de méthyle [French] [ACD/IUPAC Name]
512809-76-6 [RN]
Methyl 3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoate [ACD/IUPAC Name]
methyl 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate
Methyl 3,5-dimethyl-4-nitro-1H-pyrazole-1-propanoate
Methyl-3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoat [German] [ACD/IUPAC Name]
3-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-propionic ac
3-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-propionic acid methyl ester
3-(3,5-DIMETHYL-4-NITRO-PYRAZOL-1-YL)-PROPIONICACID METHYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02505983 [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: 347.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.1±3.0 kJ/mol
    Flash Point: 163.7±27.9 °C
    Index of Refraction: 1.566
    Molar Refractivity: 55.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 8.63
    ACD/KOC (pH 5.5): 162.84
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.63
    ACD/KOC (pH 7.4): 162.84
    Polar Surface Area: 90 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 171.1±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000321 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):  609.1
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2427.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.713E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -7.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6179
   Biowin2 (Non-Linear Model)     :   0.9246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5180  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3745
   Biowin6 (MITI Non-Linear Model):   0.0760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0227
 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):  0.0428 Pa (0.000321 mm Hg)
  Log Koa (Koawin est  ): 8.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E-005 
       Octanol/air (Koa) model:  0.000177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00253 
       Mackay model           :  0.00558 
       Octanol/air (Koa) model:  0.014 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9946 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00405 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.86
      Log Koc:  1.689 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      74.282  days   
  Kb Half-Life at pH 7:       2.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.493 (BCF = 3.115)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.355E+005  hours   (3.064E+004 days)
    Half-Life from Model Lake : 8.023E+006  hours   (3.343E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0132          6.76         1000       
   Water     32.2            900          1000       
   Soil      67.7            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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