ChemSpider 2D Image | 3-Phenyl-1-[(3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]-1-propanone | C19H22N2O

3-Phenyl-1-[(3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]-1-propanone

  • Molecular FormulaC19H22N2O
  • Average mass294.391 Da
  • Monoisotopic mass294.173218 Da
  • ChemSpider ID791577

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-Propanone, 3-phenyl-1-[(3bS,4aR)-3b,4,4a,5-tetrahydro-3,4,4-trimethyl-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]- [ACD/Index Name]
3-Phenyl-1-[(3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]-1-propanon [German] [ACD/IUPAC Name]
3-Phenyl-1-[(3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]-1-propanone [ACD/IUPAC Name]
3-Phényl-1-[(3bS,4aR)-3,4,4-triméthyl-3b,4,4a,5-tétrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]-1-propanone [French] [ACD/IUPAC Name]
3-phenyl-1-((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)propan-1-one
457050-23-6 [RN]

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

ZINC00485986 [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: 446.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 223.9±31.5 °C
    Index of Refraction: 1.652
    Molar Refractivity: 87.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.19
    ACD/LogD (pH 5.5): 5.41
    ACD/BCF (pH 5.5): 7681.09
    ACD/KOC (pH 5.5): 21026.88
    ACD/LogD (pH 7.4): 5.41
    ACD/BCF (pH 7.4): 7681.15
    ACD/KOC (pH 7.4): 21027.07
    Polar Surface Area: 35 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 44.8±7.0 dyne/cm
    Molar Volume: 239.9±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-007  (Modified Grain method)
    Subcooled liquid VP: 9.4E-006 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):  0.1754
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.553E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -5.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7702
   Biowin2 (Non-Linear Model)     :   0.7707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0591  (months      )
   Biowin4 (Primary Survey Model) :   3.0003  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0720
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5475
 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):  0.00125 Pa (9.4E-006 mm Hg)
  Log Koa (Koawin est  ): 10.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00239 
       Octanol/air (Koa) model:  0.0212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0796 
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  0.629 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6389 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.098E+004
      Log Koc:  4.040 

 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 = 3.698 (BCF = 4987)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6930  hours   (288.7 days)
    Half-Life from Model Lake : 7.574E+004  hours   (3156 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.0622          5.5          1000       
   Water     4.08            1.44e+003    1000       
   Soil      44.6            2.88e+003    1000       
   Sediment  51.2            1.3e+004     0          
     Persistence Time: 3.45e+003 hr

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