ChemSpider 2D Image | 1-tert-Butyl-5-methyl-1H-pyrazole-3-carbonyl chloride | C9H13ClN2O

1-tert-Butyl-5-methyl-1H-pyrazole-3-carbonyl chloride

  • Molecular FormulaC9H13ClN2O
  • Average mass200.665 Da
  • Monoisotopic mass200.071640 Da
  • ChemSpider ID2017369

More details:

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

1-(1,1-Dimethylethyl)-5-methyl-1H-pyrazole-3-carbonyl chloride
1-(TERT-BUTYL)-5-METHYL-1H-PYRAZOLE-3-CARBONYL CHLORIDE
1H-Pyrazole-3-carbonyl chloride, 1-(1,1-dimethylethyl)-5-methyl- [ACD/Index Name]
1-tert-Butyl-5-methyl-1H-pyrazole-3-carbonyl chloride
306936-94-7 [RN]
5-Methyl-1-(2-methyl-2-propanyl)-1H-pyrazol-3-carbonylchlorid [German] [ACD/IUPAC Name]
5-Methyl-1-(2-methyl-2-propanyl)-1H-pyrazole-3-carbonyl chloride [ACD/IUPAC Name]
Chlorure de 5-méthyl-1-(2-méthyl-2-propanyl)-1H-pyrazole-3-carbonyle [French] [ACD/IUPAC Name]
1-(TERT-BUTYL)-5-METHYL-1H-PYRAZOLE-3-CARBONYLCHLORIDE
1-(tert-butyl)-5-methylpyrazole-3-carbonyl chloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02577984 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 279.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 122.9±21.8 °C
Index of Refraction: 1.534
Molar Refractivity: 53.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.13
ACD/KOC (pH 5.5): 243.33
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.13
ACD/KOC (pH 7.4): 243.33
Polar Surface Area: 35 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 34.9±7.0 dyne/cm
Molar Volume: 172.9±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00384  (Modified Grain method)
    Subcooled liquid VP: 0.0111 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):  921.9
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10956 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -3.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5228
   Biowin2 (Non-Linear Model)     :   0.2715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4687  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2337
   Biowin6 (MITI Non-Linear Model):   0.0845
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2041
 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):  1.48 Pa (0.0111 mm Hg)
  Log Koa (Koawin est  ): 5.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-006 
       Octanol/air (Koa) model:  1.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-005 
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  8.81E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2513 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.75
      Log Koc:  1.553 

 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 = 0.808 (BCF = 6.432)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      168.3  hours   (7.013 days)
    Half-Life from Model Lake :       1955  hours   (81.46 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.412           6.38         1000       
   Water     31.9            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 761 hr

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