ChemSpider 2D Image | 5-Chloro-3-methyl-1H-pyrazole | C4H5ClN2

5-Chloro-3-methyl-1H-pyrazole

  • Molecular FormulaC4H5ClN2
  • Average mass116.549 Da
  • Monoisotopic mass116.014130 Da
  • ChemSpider ID279682

More details:

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

15953-45-4 [RN]
1H-Pyrazole, 5-chloro-3-methyl- [ACD/Index Name]
5-Chlor-3-methyl-1H-pyrazol [German] [ACD/IUPAC Name]
5-Chloro-3-methyl-1H-pyrazole [ACD/IUPAC Name]
5-Chloro-3-méthyl-1H-pyrazole [French] [ACD/IUPAC Name]
[15953-45-4] [RN]
3-CHLORO-5-METHYL-1H-PYRAZOLE|3-CHLORO-5-METHYL-1H-PYRAZOLE
3-Chloro-5-methyl-2H-pyrazole
3-Chloro-5-methylpyrazole
3-Chloro-5-methylpyrazole?
More...

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

AC-907/25004293 [DBID]
CCRIS 4693 [DBID]
MFCD00233972 [DBID]
NSC243512 [DBID]
ZINC00967276 [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: 259.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 135.6±7.4 °C
Index of Refraction: 1.552
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.05
ACD/KOC (pH 5.5): 194.31
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.05
ACD/KOC (pH 7.4): 194.31
Polar Surface Area: 29 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 89.2±3.0 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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00209  (Modified Grain method)
    MP  (exp database):  118.5 deg C
    BP  (exp database):  258 deg C
    Subcooled liquid VP: 0.0176 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):  8835
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3979.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.628E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -3.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5643
   Biowin2 (Non-Linear Model)     :   0.4788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6602  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4213
   Biowin6 (MITI Non-Linear Model):   0.3473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0334
 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):  2.35 Pa (0.0176 mm Hg)
  Log Koa (Koawin est  ): 5.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-006 
       Octanol/air (Koa) model:  3.53E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.62E-005 
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  2.83E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.2483 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.937 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.51
      Log Koc:  1.407 

 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 = 0.263 (BCF = 1.832)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      210.4  hours   (8.767 days)
    Half-Life from Model Lake :       2386  hours   (99.41 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.333           3.88         1000       
   Water     46.3            900          1000       
   Soil      53.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 605 hr

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