ChemSpider 2D Image | 3,5-Dichloro-1,4-dimethyl-1H-pyrazole | C5H6Cl2N2

3,5-Dichloro-1,4-dimethyl-1H-pyrazole

  • Molecular FormulaC5H6Cl2N2
  • Average mass165.020 Da
  • Monoisotopic mass163.990799 Da
  • ChemSpider ID9074296

More details:

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

127842-10-8 [RN]
1H-Pyrazole, 3,5-dichloro-1,4-dimethyl- [ACD/Index Name]
1H-Pyrazole,3,5-dichloro-1,4-dimethyl-
3,5-Dichlor-1,4-dimethyl-1H-pyrazol [German] [ACD/IUPAC Name]
3,5-Dichloro-1,4-dimethyl-1H-pyrazole [ACD/IUPAC Name]
3,5-Dichloro-1,4-diméthyl-1H-pyrazole [French] [ACD/IUPAC Name]
1,4-DIMETHYL-3,5-DICHLORO-1H-PYRAZOLE
3,5-DICHLORO-1,4-DIMETHYLPYRAZOLE
MFCD12405563

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

Density: 1.4±0.1 g/cm3
Boiling Point: 213.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 82.6±25.9 °C
Index of Refraction: 1.581
Molar Refractivity: 38.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.23
ACD/KOC (pH 5.5): 532.82
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.23
ACD/KOC (pH 7.4): 532.82
Polar Surface Area: 18 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 37.8±7.0 dyne/cm
Molar Volume: 116.6±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.178  (Modified Grain method)
    Subcooled liquid VP: 0.217 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):  532.8
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.254E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -2.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3588
   Biowin2 (Non-Linear Model)     :   0.0579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3464  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2104  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2754
   Biowin6 (MITI Non-Linear Model):   0.0871
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4198
 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):  28.9 Pa (0.217 mm Hg)
  Log Koa (Koawin est  ): 5.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-007 
       Octanol/air (Koa) model:  3.47E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.75E-006 
       Mackay model           :  8.29E-006 
       Octanol/air (Koa) model:  2.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.2720 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.02E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.18
      Log Koc:  1.852 

 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 = 1.180 (BCF = 15.15)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.08  hours
    Half-Life from Model Lake :        294  hours   (12.25 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  percent
    Total to Air:                2.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.531           7.08         1000       
   Water     22.4            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 790 hr

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