ChemSpider 2D Image | 1-Phenyl-5-propyl-1H-pyrazole-4-carbonyl chloride | C13H13ClN2O

1-Phenyl-5-propyl-1H-pyrazole-4-carbonyl chloride

  • Molecular FormulaC13H13ClN2O
  • Average mass248.708 Da
  • Monoisotopic mass248.071640 Da
  • ChemSpider ID3004124

More details:

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

175137-15-2 [RN]
1H-Pyrazole-4-carbonyl chloride, 1-phenyl-5-propyl- [ACD/Index Name]
1-Phenyl-5-propyl-1H-pyrazol-4-carbonylchlorid [German] [ACD/IUPAC Name]
1-Phenyl-5-propyl-1H-pyrazole-4-carbonyl chloride [ACD/IUPAC Name]
Chlorure de 1-phényl-5-propyl-1H-pyrazole-4-carbonyle [French] [ACD/IUPAC Name]
(1R,6S)-rel-Methyl 6-((tert-butoxycarbonyl)amino)cyclohex-3-enecarboxylate
116344-17-3 [RN]
1H-Pyrazole-4-carbonylchloride, 1-phenyl-5-propyl-
1H-Pyrazole-4-carbonylchloride,1-phenyl-5-propyl-
1-Phenyl-5-N-Propylpyrazole-4-Carbonyl Chloride
More...

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

MFCD00173865 [DBID]
ZINC02555791 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      105-107 ° / 0.5 mm (360.3058-363.5358 °C / 760 mmHg) Oakwood
      105-107 °C / 0.5 mm (360.3058-363.5358 °C / 760 mmHg) Oakwood
      105-107 °C / 0.5 mm (360.3058-363.5358 °C / 760 mmHg) Oakwood 017074

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

Density: 1.2±0.1 g/cm3
Boiling Point: 375.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 180.7±24.6 °C
Index of Refraction: 1.591
Molar Refractivity: 69.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 397.20
ACD/KOC (pH 5.5): 2523.35
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 397.20
ACD/KOC (pH 7.4): 2523.35
Polar Surface Area: 35 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 206.1±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-006  (Modified Grain method)
    Subcooled liquid VP: 7.51E-005 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):  98.54
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  240.29 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 :   6.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.106E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -7.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8119
   Biowin2 (Non-Linear Model)     :   0.8645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0157
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3063
 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):  0.01 Pa (7.51E-005 mm Hg)
  Log Koa (Koawin est  ): 10.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0003 
       Octanol/air (Koa) model:  0.00594 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0234 
       Octanol/air (Koa) model:  0.322 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3391 E-12 cm3/molecule-sec
      Half-Life =     0.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  688.5
      Log Koc:  2.838 

 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 = 1.453 (BCF = 28.35)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.447E+006  hours   (6.03E+004 days)
    Half-Life from Model Lake : 1.579E+007  hours   (6.578E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00501         10.5         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.205           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

Click to predict properties on the Chemicalize site


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