ChemSpider 2D Image | 5-Chloro-1H-pyrazole | C3H3ClN2

5-Chloro-1H-pyrazole

  • Molecular FormulaC3H3ClN2
  • Average mass102.522 Da
  • Monoisotopic mass101.998474 Da
  • ChemSpider ID4932144

More details:

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

14339-33-4 [RN]
1H-Pyrazole, 5-chloro- [ACD/Index Name]
5-Chlor-1H-pyrazol [German] [ACD/IUPAC Name]
5-Chloro-1H-pyrazole [ACD/IUPAC Name]
5-Chloro-1H-pyrazole [French] [ACD/IUPAC Name]
934758-92-6 [RN]
[14339-33-4] [RN]
1h-​pyrazole, 3-​chloro-
3-(benzo[d]oxazol-2-yl)phenol
3-CHLORO-1H-PYRAZOLE|3-CHLORO-1H-PYRAZOLE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 250.9±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.8±3.0 kJ/mol
    Flash Point: 129.8±5.4 °C
    Index of Refraction: 1.563
    Molar Refractivity: 23.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.21
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 3.95
    ACD/KOC (pH 5.5): 93.10
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 3.95
    ACD/KOC (pH 7.4): 93.08
    Polar Surface Area: 29 Å2
    Polarizability: 9.4±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 72.9±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.238  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.884e+004
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -3.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5163
   Biowin2 (Non-Linear Model)     :   0.3864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7660  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4297
   Biowin6 (MITI Non-Linear Model):   0.3982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2430
 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):  29.2 Pa (0.219 mm Hg)
  Log Koa (Koawin est  ): 4.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-007 
       Octanol/air (Koa) model:  1.1E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.71E-006 
       Mackay model           :  8.22E-006 
       Octanol/air (Koa) model:  8.79E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3246 E-12 cm3/molecule-sec
      Half-Life =     0.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.75
      Log Koc:  1.197 

 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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      217.4  hours   (9.058 days)
    Half-Life from Model Lake :       2456  hours   (102.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.34            10.1         1000       
   Water     45.7            360          1000       
   Soil      52.8            720          1000       
   Sediment  0.0877          3.24e+003    0          
     Persistence Time: 345 hr

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