ChemSpider 2D Image | chabrolol B | C17H28O3

chabrolol B

  • Molecular FormulaC17H28O3
  • Average mass280.402 Da
  • Monoisotopic mass280.203857 Da
  • ChemSpider ID10235350

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1aR,4R,4aR,7R,7aR,8E,11aR)-4,7,11a-Trimethyl-1a,2,3,4,4a,5,6,7,7a,10,11,11a-dodecahydrocyclopenta[6,7]cycloundeca[1,2-b]oxiren-4,7-diol [German] [ACD/IUPAC Name]
(1aR,4R,4aR,7R,7aR,8E,11aR)-4,7,11a-Trimethyl-1a,2,3,4,4a,5,6,7,7a,10,11,11a-dodecahydrocyclopenta[6,7]cycloundeca[1,2-b]oxirene-4,7-diol [ACD/IUPAC Name]
(1aR,4R,4aR,7R,7aR,8E,11aR)-4,7,11a-Triméthyl-1a,2,3,4,4a,5,6,7,7a,10,11,11a-dodécahydrocyclopenta[6,7]cycloundéca[1,2-b]oxirène-4,7-diol [French] [ACD/IUPAC Name]
chabrolol B
Cyclopenta[6,7]cycloundec[1,2-b]oxirene-4,7-diol, 1a,2,3,4,4a,5,6,7,7a,10,11,11a-dodecahydro-4,7,11a-trimethyl-, (1aR,4R,4aR,7R,7aR,8E,11aR)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 401.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.4±6.0 kJ/mol
Flash Point: 196.3±28.7 °C
Index of Refraction: 1.524
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.84
ACD/KOC (pH 5.5): 468.91
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.84
ACD/KOC (pH 7.4): 468.91
Polar Surface Area: 53 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 258.0±3.0 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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-008  (Modified Grain method)
    Subcooled liquid VP: 7.11E-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):  34.5
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1508.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.497E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -7.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2851
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9345  (months      )
   Biowin4 (Primary Survey Model) :   2.9731  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2515
   Biowin6 (MITI Non-Linear Model):   0.0344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4113
 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):  9.48E-005 Pa (7.11E-007 mm Hg)
  Log Koa (Koawin est  ): 10.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0316 
       Octanol/air (Koa) model:  0.0041 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.533 
       Mackay model           :  0.717 
       Octanol/air (Koa) model:  0.247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.7963 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.479 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.625 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.26
      Log Koc:  1.237 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.682E+000  L/mol-sec
  Ka Half-Life at pH 7:       9.240  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.702 (BCF = 50.41)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.08E+005  hours   (2.117E+004 days)
    Half-Life from Model Lake : 5.542E+006  hours   (2.309E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.0124          0.939        1000       
   Water     12.6            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.419           1.3e+004     0          
     Persistence Time: 2.05e+003 hr

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