ChemSpider 2D Image | (3bS,4aR)-3,4,4-Trimethyl-1-phenyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazole | C16H18N2

(3bS,4aR)-3,4,4-Trimethyl-1-phenyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazole

  • Molecular FormulaC16H18N2
  • Average mass238.327 Da
  • Monoisotopic mass238.147003 Da
  • ChemSpider ID761927

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3bS,4aR)-3,4,4-Trimethyl-1-phenyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol [German] [ACD/IUPAC Name]
(3bS,4aR)-3,4,4-Trimethyl-1-phenyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazole [ACD/IUPAC Name]
(3bS,4aR)-3,4,4-Triméthyl-1-phényl-3b,4,4a,5-tétrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazole [French] [ACD/IUPAC Name]
1H-Cyclopropa[3,4]cyclopenta[1,2-c]pyrazole, 3b,4,4a,5-tetrahydro-3,4,4-trimethyl-1-phenyl-, (3bS,4aR)- [ACD/Index Name]
156145-78-7 [RN]
AC1LI114
MolPort-002-509-209
STOCK1N-03089

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

ZINC00439813 [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: 350.4±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.1±3.0 kJ/mol
    Flash Point: 165.7±19.3 °C
    Index of Refraction: 1.675
    Molar Refractivity: 73.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 5.00
    ACD/BCF (pH 5.5): 3717.02
    ACD/KOC (pH 5.5): 12501.25
    ACD/LogD (pH 7.4): 5.00
    ACD/BCF (pH 7.4): 3722.55
    ACD/KOC (pH 7.4): 12519.85
    Polar Surface Area: 18 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 43.5±7.0 dyne/cm
    Molar Volume: 194.4±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000152 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):  1.638
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.948E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -6.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7423
   Biowin2 (Non-Linear Model)     :   0.8071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2578  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1497  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1011
   Biowin6 (MITI Non-Linear Model):   0.0474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4517
 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):  0.0203 Pa (0.000152 mm Hg)
  Log Koa (Koawin est  ): 11.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  0.0491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00532 
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  0.797 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6769 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.155 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.712E+004
      Log Koc:  4.233 

 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 = 3.108 (BCF = 1284)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.293E+004  hours   (3455 days)
    Half-Life from Model Lake : 9.048E+005  hours   (3.77E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.05            6.31         1000       
   Water     9.32            900          1000       
   Soil      71.5            1.8e+003     1000       
   Sediment  19.1            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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