ChemSpider 2D Image | 7-deacetoxy-olepupuane | C17H26O3

7-deacetoxy-olepupuane

  • Molecular FormulaC17H26O3
  • Average mass278.387 Da
  • Monoisotopic mass278.188202 Da
  • ChemSpider ID112172

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,5aS,9aS,9bR)-6,6,9a-Trimethyl-1,4,5,5a,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan-1-yl acetate [ACD/IUPAC Name]
(1S,5aS,9aS,9bR)-6,6,9a-Trimethyl-1,4,5,5a,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan-1-yl-acetat [German] [ACD/IUPAC Name]
7-deacetoxy-olepupuane
Acétate de (1S,5aS,9aS,9bR)-6,6,9a-triméthyl-1,4,5,5a,6,7,8,9,9a,9b-décahydronaphto[1,2-c]furan-1-yle [French] [ACD/IUPAC Name]
Naphtho[1,2-c]furan-1-ol, 1,4,5,5a,6,7,8,9,9a,9b-decahydro-6,6,9a-trimethyl-, acetate, (1S,5aS,9aS,9bR)- [ACD/Index Name]
134822-40-5 [RN]
7-deacetoxyolepupuane
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464204/
Naphtho(1,2-c)furan-1-ol, 1,4,5,5a,6,7,8,9,9a,9b-decahydro-6,6,9a-trimethyl-, acetate, (1S-(1α,5aα,9aβ,9bα))-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 358.1±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 149.3±19.4 °C
Index of Refraction: 1.517
Molar Refractivity: 77.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1249.76
ACD/KOC (pH 5.5): 5732.03
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1249.76
ACD/KOC (pH 7.4): 5732.03
Polar Surface Area: 36 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 37.8±5.0 dyne/cm
Molar Volume: 257.5±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000358 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):  11.67
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.977E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -2.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0740
   Biowin2 (Non-Linear Model)     :   0.0232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3584  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5082
   Biowin6 (MITI Non-Linear Model):   0.1864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7913
 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):  0.0477 Pa (0.000358 mm Hg)
  Log Koa (Koawin est  ): 6.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28E-005 
       Octanol/air (Koa) model:  5.89E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00226 
       Mackay model           :  0.005 
       Octanol/air (Koa) model:  4.71E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.7087 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.912 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.968750 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.639 Min
   Fraction sorbed to airborne particulates (phi): 0.00363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1044
      Log Koc:  3.019 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.137 (BCF = 137.2)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.72  hours
    Half-Life from Model Lake :      376.9  hours   (15.7 days)

 Removal In Wastewater Treatment:
    Total removal:              19.73  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.40  percent
    Total to Air:                2.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.03            0.528        1000       
   Water     15.2            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  1.68            8.1e+003     0          
     Persistence Time: 1.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement