ChemSpider 2D Image | 1-[(1S,4S,4aS,6R,8aS)-4-Acetoxy-6-bromo-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-3-hydroxy-3-methyl-4-penten-2-yl acetate | C24H37BrO5

1-[(1S,4S,4aS,6R,8aS)-4-Acetoxy-6-bromo-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-3-hydroxy-3-methyl-4-penten-2-yl acetate

  • Molecular FormulaC24H37BrO5
  • Average mass485.452 Da
  • Monoisotopic mass484.182434 Da
  • ChemSpider ID10182470

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

1-[(1S,4S,4aS,6R,8aS)-4-Acetoxy-6-brom-5,5,8a-trimethyl-2-methylendecahydro-1-naphthalinyl]-3-hydroxy-3-methyl-4-penten-2-yl-acetat [German] [ACD/IUPAC Name]
1-[(1S,4S,4aS,6R,8aS)-4-Acetoxy-6-bromo-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-3-hydroxy-3-methyl-4-penten-2-yl acetate [ACD/IUPAC Name]
4-Pentene-2,3-diol, 1-[(1S,4S,4aS,6R,8aS)-4-(acetyloxy)-6-bromodecahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]-3-methyl-, 2-acetate [ACD/Index Name]
Acétate de 1-[(1S,4S,4aS,6R,8aS)-4-acétoxy-6-bromo-5,5,8a-triméthyl-2-méthylènedécahydro-1-naphtalényl]-3-hydroxy-3-méthyl-4-pentén-2-yle [French] [ACD/IUPAC Name]
3-bromo-diacetoxy-hydroxylabd-8,14-diene

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

Density: 1.2±0.1 g/cm3
Boiling Point: 519.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.2±6.0 kJ/mol
Flash Point: 268.1±30.1 °C
Index of Refraction: 1.525
Molar Refractivity: 121.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8519.73
ACD/KOC (pH 5.5): 22645.85
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8519.72
ACD/KOC (pH 7.4): 22645.82
Polar Surface Area: 73 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 395.9±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-010  (Modified Grain method)
    Subcooled liquid VP: 6.76E-009 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):  0.01203
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039857 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.131E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -8.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2668
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7994  (months      )
   Biowin4 (Primary Survey Model) :   3.1803  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3961
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6510
 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):  9.01E-007 Pa (6.76E-009 mm Hg)
  Log Koa (Koawin est  ): 15.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33 
       Octanol/air (Koa) model:  245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.0174 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.167 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.375000 E-17 cm3/molecule-sec
      Half-Life =     0.833 Days (at 7E11 mol/cm3)
      Half-Life =     20.003 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5635
      Log Koc:  3.751 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.363E-002  L/mol-sec
  Kb Half-Life at pH 8:      85.678  days   
  Kb Half-Life at pH 7:       2.346  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.149 (BCF = 1.408e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.643E+007  hours   (1.101E+006 days)
    Half-Life from Model Lake : 2.884E+008  hours   (1.202E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       0.00982         2.09         1000       
   Water     2.01            1.44e+003    1000       
   Soil      41.2            2.88e+003    1000       
   Sediment  56.8            1.3e+004     0          
     Persistence Time: 4.9e+003 hr

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