ChemSpider 2D Image | 4635 | C24H26O5

4635

  • Molecular FormulaC24H26O5
  • Average mass394.460 Da
  • Monoisotopic mass394.178009 Da
  • ChemSpider ID44862
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(5aa,6aa,12aa,13aa)-4,8-Dimethoxy-6,6-dimethyl-6,6a,12,12a,13a,14-hexahydro-5aH,13H-chromeno[3,2-b]xanthen-13-one
(5aR,6aS,12aR,13aS)-4,8-Dimethoxy-6,6-dimethyl-6,6a,12,12a,13a,14-hexahydro-5aH,13H-chromeno[3,2-b]xanthen-13-on [German] [ACD/IUPAC Name]
(5aR,6aS,12aR,13aS)-4,8-Dimethoxy-6,6-dimethyl-6,6a,12,12a,13a,14-hexahydro-5aH,13H-chromeno[3,2-b]xanthen-13-one [ACD/IUPAC Name]
(5aR,6aS,12aR,13aS)-4,8-Diméthoxy-6,6-diméthyl-6,6a,12,12a,13a,14-hexahydro-5aH,13H-chroméno[3,2-b]xanthén-13-one [French] [ACD/IUPAC Name]
12H,13H-[1]Benzopyrano[3,2-b]xanthen-13-one, 5a,6,6a,12a,13a,14-hexahydro-4,8-dimethoxy-6,6-dimethyl-, (5aR,6aS,12aR,13aS)- [ACD/Index Name]
4,8-Dimethoxy-6,6-dimethyl-6,6aa,12,12aa,13aa,14-hexahydro-5aaH,13H-chromeno[3,2-b]xanthen-13-one
4635
67102-87-8 [RN]
OPS67T329P
PENTOMONE
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 551.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 239.6±30.2 °C
Index of Refraction: 1.559
Molar Refractivity: 108.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1726.38
ACD/KOC (pH 5.5): 7223.37
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1726.38
ACD/KOC (pH 7.4): 7223.37
Polar Surface Area: 54 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 335.0±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-010  (Modified Grain method)
    Subcooled liquid VP: 4.82E-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):  0.1115
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0063195 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-012  atm-m3/mole
   Group Method:   4.66E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.565E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -10.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0196
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7107  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4942
   Biowin6 (MITI Non-Linear Model):   0.0905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1546
 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):  6.43E-006 Pa (4.82E-008 mm Hg)
  Log Koa (Koawin est  ): 15.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.467 
       Octanol/air (Koa) model:  745 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.6590 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.217E+005
      Log Koc:  5.507 

 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 = 3.333 (BCF = 2153)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.495E+006  hours   (1.04E+005 days)
    Half-Life from Model Lake : 2.722E+007  hours   (1.134E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.00548         1.17         1000       
   Water     3.2             4.32e+003    1000       
   Soil      70.7            8.64e+003    1000       
   Sediment  26.1            3.89e+004    0          
     Persistence Time: 7.31e+003 hr




                    

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