ChemSpider 2D Image | (4aR,10bR)-4a-Hydroxy-8-isopropyl-9-methoxy-4,4,10b-trimethyl-1,2,3,4,4a,10b-hexahydro-6H-benzo[c]chromen-6-one | C20H28O4

(4aR,10bR)-4a-Hydroxy-8-isopropyl-9-methoxy-4,4,10b-trimethyl-1,2,3,4,4a,10b-hexahydro-6H-benzo[c]chromen-6-one

  • Molecular FormulaC20H28O4
  • Average mass332.434 Da
  • Monoisotopic mass332.198761 Da
  • ChemSpider ID110657
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4aR,10bR)-4a-Hydroxy-8-isopropyl-9-methoxy-4,4,10b-trimethyl-1,2,3,4,4a,10b-hexahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
(4aR,10bR)-4a-Hydroxy-8-isopropyl-9-methoxy-4,4,10b-trimethyl-1,2,3,4,4a,10b-hexahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
(4aR,10bR)-4a-Hydroxy-8-isopropyl-9-méthoxy-4,4,10b-triméthyl-1,2,3,4,4a,10b-hexahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Dibenzo(b,d)pyran-6-one, 1,2,3,4,4a,10b-hexahydro-4a-hydroxy-9-methoxy-4,4,10b-trimethyl-8-(1-methylethyl)-, (4aR-cis)-
6H-Dibenzo[b,d]pyran-6-one, 1,2,3,4,4a,10b-hexahydro-4a-hydroxy-9-methoxy-4,4,10b-trimethyl-8-(1-methylethyl)-, (4aR,10bR)- [ACD/Index Name]
(4AR,10BR)-4A-HYDROXY-8-ISOPROPYL-9-METHOXY-4,4,10B-TRIMETHYL-1H,2H,3H-BENZO[C]CHROMEN-6-ONE
(4AR,10BR)-4A-HYDROXY-9-METHOXY-4,4,10B-TRIMETHYL-8-(PROPAN-2-YL)-1H,2H,3H,4H,4AH,6H,10BH-BENZO[C]CHROMEN-6-ONE
54868-50-7 [RN]
5-Hydroxy-6-oxasugiol
Cupresol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 484.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 167.7±22.2 °C
Index of Refraction: 1.543
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4068.20
ACD/KOC (pH 5.5): 13341.45
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4067.94
ACD/KOC (pH 7.4): 13340.60
Polar Surface Area: 56 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 294.8±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-010  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.2672
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.436E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -8.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3982
   Biowin2 (Non-Linear Model)     :   0.5058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8354  (months      )
   Biowin4 (Primary Survey Model) :   3.1453  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5333
   Biowin6 (MITI Non-Linear Model):   0.3150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9264
 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):  1.45E-006 Pa (1.09E-008 mm Hg)
  Log Koa (Koawin est  ): 13.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06 
       Octanol/air (Koa) model:  17.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9560 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1094
      Log Koc:  3.039 

 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 = 3.791 (BCF = 6176)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.682E+006  hours   (1.951E+005 days)
    Half-Life from Model Lake : 5.108E+007  hours   (2.128E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.0262          4.28         1000       
   Water     3.24            1.44e+003    1000       
   Soil      47              2.88e+003    1000       
   Sediment  49.7            1.3e+004     0          
     Persistence Time: 4.12e+003 hr




                    

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