ChemSpider 2D Image | 2-Chloro-1-[(5R)-5-(4-methylphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone | C16H15ClN2OS

2-Chloro-1-[(5R)-5-(4-methylphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone

  • Molecular FormulaC16H15ClN2OS
  • Average mass318.821 Da
  • Monoisotopic mass318.059357 Da
  • ChemSpider ID802550

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Chlor-1-[(5R)-5-(4-methylphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanon [German] [ACD/IUPAC Name]
2-Chloro-1-[(5R)-5-(4-methylphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone [ACD/IUPAC Name]
2-Chloro-1-[(5R)-5-(4-méthylphényl)-3-(2-thiényl)-4,5-dihydro-1H-pyrazol-1-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-chloro-1-[(5R)-4,5-dihydro-5-(4-methylphenyl)-3-(2-thienyl)-1H-pyrazol-1-yl]- [ACD/Index Name]

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

ZINC00506700 [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: 462.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.2±31.5 °C
Index of Refraction: 1.660
Molar Refractivity: 88.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 248.88
ACD/KOC (pH 5.5): 1805.77
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 248.88
ACD/KOC (pH 7.4): 1805.77
Polar Surface Area: 61 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 240.4±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-009  (Modified Grain method)
    Subcooled liquid VP: 3.61E-007 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):  0.8862
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4886 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Thiophenes
       Haloacetamides
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.044E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -8.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5390
   Biowin2 (Non-Linear Model)     :   0.0576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2466  (months      )
   Biowin4 (Primary Survey Model) :   3.2186  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0769
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2793
 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):  4.81E-005 Pa (3.61E-007 mm Hg)
  Log Koa (Koawin est  ): 13.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0623 
       Octanol/air (Koa) model:  5.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.692 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6892 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.763 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.271E+005
      Log Koc:  5.104 

 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 = 2.934 (BCF = 860)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.976E+007  hours   (8.234E+005 days)
    Half-Life from Model Lake : 2.156E+008  hours   (8.983E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.000915        5.17         1000       
   Water     7.14            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  11.7            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

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