ChemSpider 2D Image | 2-[(1aS,2R,6R,7R,7aR,7bR)-2,6-Dihydroxy-7,7a-dimethyl-6,7,7a,7b-tetrahydronaphtho[1,2-b]oxiren-1a(2H)-yl]-2-propen-1-yl acetate | C17H22O5

2-[(1aS,2R,6R,7R,7aR,7bR)-2,6-Dihydroxy-7,7a-dimethyl-6,7,7a,7b-tetrahydronaphtho[1,2-b]oxiren-1a(2H)-yl]-2-propen-1-yl acetate

  • Molecular FormulaC17H22O5
  • Average mass306.354 Da
  • Monoisotopic mass306.146729 Da
  • ChemSpider ID8170898

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

2-[(1aS,2R,6R,7R,7aR,7bR)-2,6-Dihydroxy-7,7a-dimethyl-6,7,7a,7b-tetrahydronaphtho[1,2-b]oxiren-1a(2H)-yl]-2-propen-1-yl acetate [ACD/IUPAC Name]
2-[(1aS,2R,6R,7R,7aR,7bR)-2,6-Dihydroxy-7,7a-dimethyl-6,7,7a,7b-tetrahydronaphtho[1,2-b]oxiren-1a(2H)-yl]-2-propen-1-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-[(1aS,2R,6R,7R,7aR,7bR)-2,6-dihydroxy-7,7a-diméthyl-6,7,7a,7b-tétrahydronaphto[1,2-b]oxirén-1a(2H)-yl]-2-propén-1-yle [French] [ACD/IUPAC Name]
Naphth[1,2-b]oxirene-2,6-diol, 1a-[1-[(acetyloxy)methyl]ethenyl]-1a,2,6,7,7a,7b-hexahydro-7,7a-dimethyl-, (1aS,2R,6R,7R,7aR,7bR)- [ACD/Index Name]
2-[(1aS,2R,6R,7R,7aR,7bR)-2,6-dihydroxy-7,7a-dimethyl-6,7,7a,7b-tetrahydronaphtho[1,2-b]oxiren-1a(2H)-yl]prop-2-en-1-yl acetate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL448622/
phomadecalin B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 460.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.2±6.0 kJ/mol
Flash Point: 166.1±22.2 °C
Index of Refraction: 1.580
Molar Refractivity: 80.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 5.00
ACD/KOC (pH 5.5): 110.07
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 5.00
ACD/KOC (pH 7.4): 110.07
Polar Surface Area: 79 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 241.4±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-009  (Modified Grain method)
    Subcooled liquid VP: 6.03E-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):  116
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5209.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.025E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -10.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3781
   Biowin2 (Non-Linear Model)     :   0.1298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5770  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7348
   Biowin6 (MITI Non-Linear Model):   0.2572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0748
 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):  8.04E-006 Pa (6.03E-008 mm Hg)
  Log Koa (Koawin est  ): 12.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  0.662 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.6218 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.541 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.360001 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.670 Min
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.467E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.141  days   
  Kb Half-Life at pH 7:     231.410  days   

  Total Ka (acid-catalyzed) at 25 deg C :  1.760E+011  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  4.127E+010  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.000  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       0.000  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.092 (BCF = 12.36)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.282E+008  hours   (2.201E+007 days)
    Half-Life from Model Lake : 5.763E+009  hours   (2.401E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.000287        0.421        1000       
   Water     18              900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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