ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-1-[(3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]ethanone | C20H24N2O3

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

  • Molecular FormulaC20H24N2O3
  • Average mass340.416 Da
  • Monoisotopic mass340.178680 Da
  • ChemSpider ID791570

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-(3,4-Dimethoxyphenyl)-1-[(3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]ethanon [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-1-[(3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]ethanone [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-1-[(3bS,4aR)-3,4,4-triméthyl-3b,4,4a,5-tétrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(3,4-dimethoxyphenyl)-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]
2-(3,4-dimethoxyphenyl)-1-((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)ethanone
457049-98-8 [RN]

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

ZINC00485959 [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: 493.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 252.0±31.5 °C
    Index of Refraction: 1.627
    Molar Refractivity: 94.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 2157.53
    ACD/KOC (pH 5.5): 8473.10
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2157.55
    ACD/KOC (pH 7.4): 8473.15
    Polar Surface Area: 53 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 42.6±7.0 dyne/cm
    Molar Volume: 267.2±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-008  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.4951
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.660E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -7.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8840
   Biowin2 (Non-Linear Model)     :   0.9629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8191  (months      )
   Biowin4 (Primary Survey Model) :   3.0833  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1165
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4040
 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):  0.000168 Pa (1.26E-006 mm Hg)
  Log Koa (Koawin est  ): 12.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  1.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.392 
       Mackay model           :  0.588 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.8703 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.495 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.49 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3078
      Log Koc:  3.488 

 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 = 3.046 (BCF = 1113)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.835E+006  hours   (1.181E+005 days)
    Half-Life from Model Lake : 3.093E+007  hours   (1.289E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.00275         2.99         1000       
   Water     6.77            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  15.5            1.3e+004     0          
     Persistence Time: 3.28e+003 hr

    Click to predict properties on the Chemicalize site


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