ChemSpider 2D Image | 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanoic acid | C10H16N2O2

3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanoic acid

  • Molecular FormulaC10H16N2O2
  • Average mass196.246 Da
  • Monoisotopic mass196.121185 Da
  • ChemSpider ID925059

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

1H-Pyrazole-4-propanoic acid, 1-ethyl-3,5-dimethyl- [ACD/Index Name]
3-(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid [ACD/IUPAC Name]
3-(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)propansäure [German] [ACD/IUPAC Name]
3-(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-propionic acid
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanoic acid
887408-90-4 [RN]
Acide 3-(1-éthyl-3,5-diméthyl-1H-pyrazol-4-yl)propanoïque [French] [ACD/IUPAC Name]
MFCD03821911 [MDL number]
3-(1-Ethyl-3,5-dimethyl-1 H -pyrazol-4-yl)-propion
3-(1-Ethyl-3,5-dimethyl-1 H -pyrazol-4-yl)-propionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06483077 [DBID]
ChemDiv2_003419 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 343.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 161.5±26.5 °C
    Index of Refraction: 1.541
    Molar Refractivity: 54.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): 0.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 16.08
    ACD/LogD (pH 7.4): -1.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 55 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 38.0±7.0 dyne/cm
    Molar Volume: 172.5±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000311 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):  858
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3811.3 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 :   1.39E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.080E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -7.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8908
   Biowin2 (Non-Linear Model)     :   0.9306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9055  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4359
   Biowin6 (MITI Non-Linear Model):   0.3459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1299
 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):  0.0415 Pa (0.000311 mm Hg)
  Log Koa (Koawin est  ): 9.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E-005 
       Octanol/air (Koa) model:  0.0013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00261 
       Mackay model           :  0.00575 
       Octanol/air (Koa) model:  0.0944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9037 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.217 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00418 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.78
      Log Koc:  1.394 

 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: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.901E+005  hours   (2.459E+004 days)
    Half-Life from Model Lake : 6.437E+006  hours   (2.682E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.0243          6.43         1000       
   Water     19.1            360          1000       
   Soil      80.7            720          1000       
   Sediment  0.129           3.24e+003    0          
     Persistence Time: 733 hr

    Click to predict properties on the Chemicalize site


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