ChemSpider 2D Image | Hopane-29-acetate | C32H54O2

Hopane-29-acetate

  • Molecular FormulaC32H54O2
  • Average mass470.770 Da
  • Monoisotopic mass470.412384 Da
  • ChemSpider ID390294

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(22S)-Hopan-30-yl acetate [ACD/IUPAC Name]
1H-Cyclopenta[a]chrysene-3-ethanol, eicosahydro-β,5a,5b,8,8,11a,13b-heptamethyl-, acetate, (βS,3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)- [ACD/Index Name]
Acétate de (22S)-hopan-30-yle [French] [ACD/IUPAC Name]
Hopane-29-acetate
(22R)-hopan-30-yl acetate
58193-25-2 [RN]
dryocrassyl acetate
hopane-30-yl acetate

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

C08627 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 465.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 252.2±11.1 °C
Index of Refraction: 1.499
Molar Refractivity: 141.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 12.22
ACD/LogD (pH 5.5): 11.06
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.06
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 482.6±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) =  10.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-009  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  1.692e-006
       log Kow used: 10.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0662e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-002  atm-m3/mole
   Group Method:   3.79E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.519E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.32  (KowWin est)
  Log Kaw used:  -0.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2221
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2384  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6303  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2746
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5625
 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):  3.36E-005 Pa (2.52E-007 mm Hg)
  Log Koa (Koawin est  ): 10.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0893 
       Octanol/air (Koa) model:  0.0116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.763 
       Mackay model           :  0.877 
       Octanol/air (Koa) model:  0.482 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9635 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.82 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.163E+007
      Log Koc:  7.713 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.587E-002  L/mol-sec
  Kb Half-Life at pH 8:     121.782  days   
  Kb Half-Life at pH 7:       3.334  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 10.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.000379 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.566  hours
    Half-Life from Model Lake :      242.7  hours   (10.11 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0221          7.14         1000       
   Water     0.711           4.32e+003    1000       
   Soil      42.4            8.64e+003    1000       
   Sediment  56.9            3.89e+004    0          
     Persistence Time: 1.14e+004 hr

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