ChemSpider 2D Image | (3R,3aS,4aS,6S,7S,8aR,8bS)-7-Bromo-6-chloro-3,3a,6,8b-tetramethyloctahydro-1H-benzo[b]cyclopenta[d]furan-8a(4aH)-ol | C15H24BrClO2

(3R,3aS,4aS,6S,7S,8aR,8bS)-7-Bromo-6-chloro-3,3a,6,8b-tetramethyloctahydro-1H-benzo[b]cyclopenta[d]furan-8a(4aH)-ol

  • Molecular FormulaC15H24BrClO2
  • Average mass351.707 Da
  • Monoisotopic mass350.064819 Da
  • ChemSpider ID9156252
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3R,3aS,4aS,6S,7S,8aR,8bS)-7-Brom-6-chlor-3,3a,6,8b-tetramethyloctahydro-1H-benzo[b]cyclopenta[d]furan-8a(4aH)-ol [German] [ACD/IUPAC Name]
(3R,3aS,4aS,6S,7S,8aR,8bS)-7-Bromo-6-chloro-3,3a,6,8b-tetramethyloctahydro-1H-benzo[b]cyclopenta[d]furan-8a(4aH)-ol [ACD/IUPAC Name]
(3R,3aS,4aS,6S,7S,8aR,8bS)-7-Bromo-6-chloro-3,3a,6,8b-tétraméthyloctahydro-1H-benzo[b]cyclopenta[d]furan-8a(4aH)-ol [French] [ACD/IUPAC Name]
1H-Benzo[b]cyclopenta[d]furan-8a(4aH)-ol, 7-bromo-6-chlorooctahydro-3,3a,6,8b-tetramethyl-, (3R,3aS,4aS,6S,7S,8aR,8bS)- [ACD/Index Name]
251455-24-0 [RN]
ibhayinol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 395.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.6±6.0 kJ/mol
Flash Point: 192.7±27.9 °C
Index of Refraction: 1.558
Molar Refractivity: 81.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 852.33
ACD/KOC (pH 5.5): 4358.42
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 852.33
ACD/KOC (pH 7.4): 4358.42
Polar Surface Area: 29 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 251.6±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-007  (Modified Grain method)
    Subcooled liquid VP: 4.38E-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):  35.27
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.025E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -7.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6605
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4205  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6516  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1534
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0937
 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):  0.000584 Pa (4.38E-006 mm Hg)
  Log Koa (Koawin est  ): 10.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00514 
       Octanol/air (Koa) model:  0.0177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.157 
       Mackay model           :  0.291 
       Octanol/air (Koa) model:  0.587 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0897 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  248.6
      Log Koc:  2.396 

 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 = 1.774 (BCF = 59.48)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     2E+006  hours   (8.333E+004 days)
    Half-Life from Model Lake : 2.182E+007  hours   (9.091E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.00126         5.45         1000       
   Water     5.79            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.283           3.89e+004    0          
     Persistence Time: 6.93e+003 hr




                    

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