ChemSpider 2D Image | (1R,5R,5aS,9aS,9bS)-6,6,9a-Trimethyl-3,5,5a,6,7,8,9,9a-octahydronaphtho[1,2-c]furan-1,5,9b(1H)-triol | C15H24O4

(1R,5R,5aS,9aS,9bS)-6,6,9a-Trimethyl-3,5,5a,6,7,8,9,9a-octahydronaphtho[1,2-c]furan-1,5,9b(1H)-triol

  • Molecular FormulaC15H24O4
  • Average mass268.349 Da
  • Monoisotopic mass268.167450 Da
  • ChemSpider ID113741

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,5R,5aS,9aS,9bS)-6,6,9a-Trimethyl-3,5,5a,6,7,8,9,9a-octahydronaphtho[1,2-c]furan-1,5,9b(1H)-triol [ACD/IUPAC Name]
(1R,5R,5aS,9aS,9bS)-6,6,9a-Trimethyl-3,5,5a,6,7,8,9,9a-octahydronaphtho[1,2-c]furan-1,5,9b(1H)-triol [German] [ACD/IUPAC Name]
(1R,5R,5aS,9aS,9bS)-6,6,9a-Triméthyl-3,5,5a,6,7,8,9,9a-octahydronaphto[1,2-c]furane-1,5,9b(1H)-triol [French] [ACD/IUPAC Name]
Naphtho[1,2-c]furan-1,5,9b(1H)-triol, 3,5,5a,6,7,8,9,9a-octahydro-6,6,9a-trimethyl-, (1R,5R,5aS,9aS,9bS)- [ACD/Index Name]
(1R,5R,5AS,9AS,9BS)-6,6,9A-TRIMETHYL-1H,3H,5H,5AH,6H,7H,8H,9H,9AH,9BH-NAPHTHO[1,2-C]FURAN-1,5,9B-TRIOL
(1R,5R,5AS,9AS,9BS)-6,6,9A-TRIMETHYL-1H,3H,5H,5AH,7H,8H,9H-NAPHTHO[1,2-C]FURAN-1,5,9B-TRIOL
103244-42-4 [RN]
Naphtho(1,2-c)furan-1,5,9b(1H)-triol, 3,5,5a,6,7,8,9,9a-octahydro-6,6,9a-trimethyl-, (1R-(1α,5β,5aα,9aβ,9bα))-
NAPHTHO[1,2-C]FURAN-1,5,9B(1H)-TRIOL,3,5,5A,6,7,8,9,9A-OCTAHYDRO-6,6,9A-TRIMETHYL-, (1R,5R,5AS,9AS,9BS)-
pereniporin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 418.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.6±6.0 kJ/mol
Flash Point: 206.7±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 71.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.96
ACD/KOC (pH 5.5): 275.07
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.96
ACD/KOC (pH 7.4): 275.06
Polar Surface Area: 70 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 214.5±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-009  (Modified Grain method)
    Subcooled liquid VP: 8.4E-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):  1.098e+004
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.644e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -8.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0381
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2494  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5640
   Biowin6 (MITI Non-Linear Model):   0.1856
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8323
 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):  1.12E-005 Pa (8.4E-008 mm Hg)
  Log Koa (Koawin est  ): 8.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.268 
       Octanol/air (Koa) model:  7.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.00596 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.4001 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.931 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.437E+006  hours   (2.682E+005 days)
    Half-Life from Model Lake : 7.022E+007  hours   (2.926E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0189          0.925        1000       
   Water     47.1            900          1000       
   Soil      52.8            1.8e+003     1000       
   Sediment  0.092           8.1e+003     0          
     Persistence Time: 847 hr

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