ChemSpider 2D Image | 2-chloro-1-(3,5-dimethylpyrazol-1-yl)ethanone | C7H9ClN2O

2-chloro-1-(3,5-dimethylpyrazol-1-yl)ethanone

  • Molecular FormulaC7H9ClN2O
  • Average mass172.612 Da
  • Monoisotopic mass172.040344 Da
  • ChemSpider ID929537

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

2-Chlor-1-(3,5-dimethyl-1H-pyrazol-1-yl)ethanon [German] [ACD/IUPAC Name]
2-chloro-1-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
2-Chloro-1-(3,5-dimethyl-1H-pyrazol-1-yl)ethanone [ACD/IUPAC Name]
2-Chloro-1-(3,5-diméthyl-1H-pyrazol-1-yl)éthanone [French] [ACD/IUPAC Name]
2-chloro-1-(3,5-dimethylpyrazol-1-yl)ethanone
36140-55-3 [RN]
Ethanone, 2-chloro-1-(3,5-dimethyl-1H-pyrazol-1-yl)- [ACD/Index Name]
[36140-55-3] [RN]
1-(3,5-dimethylpyrazolyl)-2-chloroethan-1-one
1-(chloroacetyl)-3,5-dimethyl-1H-pyrazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07464419 [DBID]
MFCD03386081 [DBID]
ZINC00809713 [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: 275.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.4±3.0 kJ/mol
    Flash Point: 120.6±27.9 °C
    Index of Refraction: 1.561
    Molar Refractivity: 44.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 6.37
    ACD/KOC (pH 5.5): 131.01
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 6.37
    ACD/KOC (pH 7.4): 131.01
    Polar Surface Area: 35 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 39.4±7.0 dyne/cm
    Molar Volume: 137.0±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00369  (Modified Grain method)
    Subcooled liquid VP: 0.00956 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):  1960
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.276E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -4.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6633
   Biowin2 (Non-Linear Model)     :   0.4648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3610  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3403
   Biowin6 (MITI Non-Linear Model):   0.1265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0084
 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):  1.27 Pa (0.00956 mm Hg)
  Log Koa (Koawin est  ): 6.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E-006 
       Octanol/air (Koa) model:  4.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.5E-005 
       Mackay model           :  0.000188 
       Octanol/air (Koa) model:  3.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5382 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.68
      Log Koc:  1.195 

 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 = 0.638 (BCF = 4.346)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1080  hours   (45.01 days)
    Half-Life from Model Lake : 1.189E+004  hours   (495.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0907          1.28         1000       
   Water     36.7            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 718 hr

    Click to predict properties on the Chemicalize site


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