ChemSpider 2D Image | 3-(4-chloro-3,5-dimethylpyrazol-1-yl)butanoic acid | C9H13ClN2O2

3-(4-chloro-3,5-dimethylpyrazol-1-yl)butanoic acid

  • Molecular FormulaC9H13ClN2O2
  • Average mass216.665 Da
  • Monoisotopic mass216.066559 Da
  • ChemSpider ID2411081

More details:

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

1H-Pyrazole-1-propanoic acid, 4-chloro-β,3,5-trimethyl- [ACD/Index Name]
3-(4-Chlor-3,5-dimethyl-1H-pyrazol-1-yl)butansäure [German] [ACD/IUPAC Name]
3-(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid [ACD/IUPAC Name]
3-(4-chloro-3,5-dimethylpyrazol-1-yl)butanoic acid
3-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-butyric acid
956354-96-4 [RN]
Acide 3-(4-chloro-3,5-diméthyl-1H-pyrazol-1-yl)butanoïque [French] [ACD/IUPAC Name]
MFCD05668685 [MDL number]
3-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-
3-(4-CHLORO-3,5-DIMETHYL-PYRAZOL-1-YL)-BUTYRICACID
More...

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

BAS 09914763 [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: 352.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.1±3.0 kJ/mol
    Flash Point: 167.2±27.9 °C
    Index of Refraction: 1.568
    Molar Refractivity: 54.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.75
    ACD/LogD (pH 7.4): -1.20
    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: 40.7±7.0 dyne/cm
    Molar Volume: 165.7±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000309 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):  642.1
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4805.8 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 :   9.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.558E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -7.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6440
   Biowin2 (Non-Linear Model)     :   0.4289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7287  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6183  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3370
   Biowin6 (MITI Non-Linear Model):   0.1358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3424
 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):  0.0412 Pa (0.000309 mm Hg)
  Log Koa (Koawin est  ): 9.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E-005 
       Octanol/air (Koa) model:  0.00208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00262 
       Mackay model           :  0.00579 
       Octanol/air (Koa) model:  0.143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2071 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00421 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.21
      Log Koc:  1.326 

 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: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.247E+005  hours   (3.853E+004 days)
    Half-Life from Model Lake : 1.009E+007  hours   (4.203E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.00752         6.38         1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement