ChemSpider 2D Image | Sphaerococcenol A | C20H29BrO2

Sphaerococcenol A

  • Molecular FormulaC20H29BrO2
  • Average mass381.347 Da
  • Monoisotopic mass380.135071 Da
  • ChemSpider ID10477262

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4S,4aS,4bS,8S,8aS,10aR)-8a-(Brommethyl)-4-hydroxy-8-isopropyl-4,10a-dimethyl-4a,4b,7,8,8a,9,10,10a-octahydro-3(4H)-phenanthrenon [German] [ACD/IUPAC Name]
(4S,4aS,4bS,8S,8aS,10aR)-8a-(Bromomethyl)-4-hydroxy-8-isopropyl-4,10a-dimethyl-4a,4b,7,8,8a,9,10,10a-octahydro-3(4H)-phenanthrenone [ACD/IUPAC Name]
(4S,4aS,4bS,8S,8aS,10aR)-8a-(Bromométhyl)-4-hydroxy-8-isopropyl-4,10a-diméthyl-4a,4b,7,8,8a,9,10,10a-octahydro-3(4H)-phénanthrénone [French] [ACD/IUPAC Name]
3(4H)-Phenanthrenone, 8a-(bromomethyl)-4a,4b,7,8,8a,9,10,10a-octahydro-4-hydroxy-4,10a-dimethyl-8-(1-methylethyl)-, (4S,4aS,4bS,8S,8aS,10aR)- [ACD/Index Name]
Sphaerococcenol A
(4S,4aS,4bS,8S,8aS,10aR)-8a-(bromomethyl)-4-hydroxy-4,10a-dimethyl-8-(propan-2-yl)-4a,4b,7,8,8a,9,10,10a-octahydrophenanthren-3(4H)-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL459254/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 459.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.0±6.0 kJ/mol
Flash Point: 231.6±28.7 °C
Index of Refraction: 1.549
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2941.14
ACD/KOC (pH 5.5): 10576.91
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2941.12
ACD/KOC (pH 7.4): 10576.82
Polar Surface Area: 37 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 304.8±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-009  (Modified Grain method)
    Subcooled liquid VP: 5.5E-008 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):  0.2943
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.240E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -3.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0251
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7265  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8504  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1166
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1933
 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):  7.33E-006 Pa (5.5E-008 mm Hg)
  Log Koa (Koawin est  ): 9.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.409 
       Octanol/air (Koa) model:  0.000426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.0329 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.0067 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.174999 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.363 Hrs
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3463
      Log Koc:  3.539 

 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 = 3.486 (BCF = 3059)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      295.9  hours   (12.33 days)
    Half-Life from Model Lake :       3392  hours   (141.3 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.72  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0054          0.799        1000       
   Water     2.91            4.32e+003    1000       
   Soil      61.4            8.64e+003    1000       
   Sediment  35.7            3.89e+004    0          
     Persistence Time: 6.95e+003 hr

Click to predict properties on the Chemicalize site


Advertisement