ChemSpider 2D Image | (10R,11S,12S)-12-Hydroxy-4,6,6,10,11-pentamethyl-11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one | C20H22O5

(10R,11S,12S)-12-Hydroxy-4,6,6,10,11-pentamethyl-11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one

  • Molecular FormulaC20H22O5
  • Average mass342.386 Da
  • Monoisotopic mass342.146729 Da
  • ChemSpider ID112726

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(10R,11S,12S)-12-Hydroxy-4,6,6,10,11-pentamethyl-11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-on [German] [ACD/IUPAC Name]
(10R,11S,12S)-12-Hydroxy-4,6,6,10,11-pentamethyl-11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one [ACD/IUPAC Name]
(10R,11S,12S)-12-Hydroxy-4,6,6,10,11-pentaméthyl-11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromén-2-one [French] [ACD/IUPAC Name]
2H,6H,10H-Benzo[1,2-b:3,4-b':5,6-b'']tripyran-2-one, 11,12-dihydro-12-hydroxy-4,6,6,10,11-pentamethyl-, (10R,11S,12S)- [ACD/Index Name]
(+)-(10R,11S,12S)-12-jydroxy-4,6,6,10,11-pentamethyl-11,12-dihydro-6H,10H-dipyrano[2,3-f
(+)-(10R,11S,12S)-12-jydroxy-4,6,6,10,11-pentamethyl-11,12-dihydro-6H,10H-dipyrano[2,3-f;2',3'-h]chromen-2-one
(10R,11S,12S)-12-HYDROXY-4,6,6,10,11-PENTAMETHYL-11,12-DIHYDRO-10H-1,5,9-TRIOXATRIPHENYLEN-2-ONE
(10R,11S,12S)-12-HYDROXY-4,6,6,10,11-PENTAMETHYL-6,10,11,12-TETRAHYDRO-2H-1,5,9-TRIOXATRIPHENYLEN-2-ONE
2',3'-h]chromen-2-one
2H, 6H, 10H-Benzo[1,2-b:3,4-b':5,6-b'']tripyan-2-one, 11,12-dihydro-12hydroxy-4,6,6,10,11-pentamethyl-, (10α,11β, 12α)-(+)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS059983 [DBID]
AIDS-059983 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 493.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 174.8±22.2 °C
Index of Refraction: 1.572
Molar Refractivity: 92.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 556.67
ACD/KOC (pH 5.5): 3212.95
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 556.67
ACD/KOC (pH 7.4): 3212.94
Polar Surface Area: 65 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 279.5±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-012  (Modified Grain method)
    Subcooled liquid VP: 4.13E-010 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):  8.108
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.684E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -10.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9973
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7130  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6922
   Biowin6 (MITI Non-Linear Model):   0.3367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6561
 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):  5.51E-008 Pa (4.13E-010 mm Hg)
  Log Koa (Koawin est  ): 14.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.5 
       Octanol/air (Koa) model:  86.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 314.2201 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.509 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.750000 E-17 cm3/molecule-sec
      Half-Life =     0.073 Days (at 7E11 mol/cm3)
      Half-Life =      1.746 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  532.7
      Log Koc:  2.726 

 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 = 2.401 (BCF = 251.6)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  7.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.452E+009  hours   (6.051E+007 days)
    Half-Life from Model Lake : 1.584E+010  hours   (6.601E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.00941         0.557        1000       
   Water     13.3            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  3.36            8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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