ChemSpider 2D Image | 3-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid | C9H14N2O2

3-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid

  • Molecular FormulaC9H14N2O2
  • Average mass182.220 Da
  • Monoisotopic mass182.105530 Da
  • ChemSpider ID2039406

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

1H-Pyrazole-1-propanoic acid, α,3,5-trimethyl- [ACD/Index Name]
3-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid [ACD/IUPAC Name]
3-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-methylpropansäure [German] [ACD/IUPAC Name]
436086-92-9 [RN]
Acide 3-(3,5-diméthyl-1H-pyrazol-1-yl)-2-méthylpropanoïque [French] [ACD/IUPAC Name]
(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid
[436086-92-9] [RN]
1H-PYRAZOLE-1-PROPANOICACID, A,3,5-TRIMETHYL-
3-(3,5-dimethylpyrazol-1-yl)-2-methyl-propanoic acid
3-(3,5-dimethylpyrazol-1-yl)-2-methylPropanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03444758 [DBID]
BAS 03182915 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 327.4±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 60.1±3.0 kJ/mol
    Flash Point: 151.8±24.6 °C
    Index of Refraction: 1.548
    Molar Refractivity: 49.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): 0.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.34
    ACD/LogD (pH 7.4): -1.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 55 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 38.6±7.0 dyne/cm
    Molar Volume: 156.4±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000141  (Modified Grain method)
    Subcooled liquid VP: 0.000963 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):  3417
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19883 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.894E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -7.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8428
   Biowin2 (Non-Linear Model)     :   0.9019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0114  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8333  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4415
   Biowin6 (MITI Non-Linear Model):   0.3736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0355
 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):  0.128 Pa (0.000963 mm Hg)
  Log Koa (Koawin est  ): 9.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E-005 
       Octanol/air (Koa) model:  0.000345 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000843 
       Mackay model           :  0.00187 
       Octanol/air (Koa) model:  0.0269 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.8978 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.56
      Log Koc:  1.099 

 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: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.273E+005  hours   (2.614E+004 days)
    Half-Life from Model Lake : 6.843E+006  hours   (2.851E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.0211          1.26         1000       
   Water     25.7            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.0789          3.24e+003    0          
     Persistence Time: 631 hr

    Click to predict properties on the Chemicalize site


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