ChemSpider 2D Image | (1R,4R,8R) Carreira DOLEFIN Ligand | C22H30O

(1R,4R,8R) Carreira DOLEFIN Ligand

  • Molecular FormulaC22H30O
  • Average mass310.473 Da
  • Monoisotopic mass310.229675 Da
  • ChemSpider ID17345664
  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,4R,8R) Carreira DOLEFIN Ligand
(1R,4R,8R)-5-Benzyl-2-isobutyl-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-dien [German] [ACD/IUPAC Name]
(1R,4R,8R)-5-Benzyl-2-isobutyl-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene [ACD/IUPAC Name]
(1R,4R,8R)-5-Benzyl-2-isobutyl-8-méthoxy-1,8-diméthylbicyclo[2.2.2]octa-2,5-diène [French] [ACD/IUPAC Name]
948594-95-4 [RN]
Bicyclo[2.2.2]octa-2,5-diene, 8-methoxy-1,8-dimethyl-2-(2-methylpropyl)-5-(phenylmethyl)-, (1R,4R,8R)- [ACD/Index Name]
MFCD08702680 [MDL number]

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


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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 392.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 61.7±3.0 kJ/mol
    Flash Point: 189.2±23.6 °C
    Index of Refraction: 1.546
    Molar Refractivity: 97.8±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.84
    ACD/LogD (pH 5.5): 6.44
    ACD/BCF (pH 5.5): 45881.16
    ACD/KOC (pH 5.5): 75575.38
    ACD/LogD (pH 7.4): 6.44
    ACD/BCF (pH 7.4): 45881.16
    ACD/KOC (pH 7.4): 75575.38
    Polar Surface Area: 9 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 37.1±5.0 dyne/cm
    Molar Volume: 308.8±5.0 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) =  7.40
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  368.74  (Adapted Stein & Brown method)
        Melting Pt (deg C):  125.52  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.7E-006  (Modified Grain method)
        Subcooled liquid VP: 4.72E-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):  0.005142
           log Kow used: 7.40 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.013038 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.70E-004  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.734E-004 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  7.40  (KowWin est)
      Log Kaw used:  -1.502  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.902
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0673
       Biowin2 (Non-Linear Model)     :   0.0027
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0273  (months      )
       Biowin4 (Primary Survey Model) :   3.0195  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0441
       Biowin6 (MITI Non-Linear Model):   0.0092
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2357
     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):  0.00629 Pa (4.72E-005 mm Hg)
      Log Koa (Koawin est  ): 8.902
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000477 
           Octanol/air (Koa) model:  0.000196 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0169 
           Mackay model           :  0.0367 
           Octanol/air (Koa) model:  0.0154 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 195.7324 E-12 cm3/molecule-sec
          Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.656 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
          Half-Life =     0.077 Days (at 7E11 mol/cm3)
          Half-Life =      1.860 Hrs
       Fraction sorbed to airborne particulates (phi): 0.0268 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.362E+005
          Log Koc:  5.134 
     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 = 4.267 (BCF = 1.848e+004)
           log Kow used: 7.40 (estimated)
     Volatilization from Water:
        Henry LC:  0.00077 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      3.138  hours
        Half-Life from Model Lake :        182  hours   (7.582 days)
     Removal In Wastewater Treatment:
        Total removal:              93.96  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.16  percent
        Total to Air:                0.03  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0082          0.769        1000       
       Water     1.46            1.44e+003    1000       
       Soil      30.4            2.88e+003    1000       
       Sediment  68.1            1.3e+004     0          
         Persistence Time: 4.55e+003 hr

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