ChemSpider 2D Image | (2R,4S,4aR,7aS,7bR)-4-Hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2,3,4-trihydroxy-6-methylbenzoate | C23H30O7

(2R,4S,4aR,7aS,7bR)-4-Hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2,3,4-trihydroxy-6-methylbenzoate

  • Molecular FormulaC23H30O7
  • Average mass418.480 Da
  • Monoisotopic mass418.199158 Da
  • ChemSpider ID161213

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,4S,4aR,7aS,7bR)-4-Hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2,3,4-trihydroxy-6-methylbenzoate [ACD/IUPAC Name]
(2R,4S,4aR,7aS,7bR)-4-Hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl-2,3,4-trihydroxy-6-methylbenzoat [German] [ACD/IUPAC Name]
2,3,4-Trihydroxy-6-méthylbenzoate de (2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxyméthyl)-6,6,7b-triméthyl-2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]indén-2-yle [French] [ACD/IUPAC Name]
Benzoic acid, 2,3,4-trihydroxy-6-methyl-, (2R,4S,4aR,7aS,7bR)-2,4,4a,5,6,7,7a,7b-octahydro-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester [ACD/Index Name]
(2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,3,4-trihydroxy-6-methylbenzoate
(2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,4H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 2,3,4-trihydroxy-6-methylbenzoate
96571-13-0 [RN]
Judeol

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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 618.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 212.3±25.0 °C
Index of Refraction: 1.653
Molar Refractivity: 108.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2727.48
ACD/KOC (pH 5.5): 9984.80
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1350.76
ACD/KOC (pH 7.4): 4944.88
Polar Surface Area: 127 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 73.0±5.0 dyne/cm
Molar Volume: 295.7±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-016  (Modified Grain method)
    Subcooled liquid VP: 1.3E-013 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):  0.9739
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.533E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -16.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0742
   Biowin2 (Non-Linear Model)     :   0.9622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4046  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6703
   Biowin6 (MITI Non-Linear Model):   0.1505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0350
 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):  1.73E-011 Pa (1.3E-013 mm Hg)
  Log Koa (Koawin est  ): 21.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+005 
       Octanol/air (Koa) model:  6.5E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 330.8528 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.277 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  2846
      Log Koc:  3.454 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.617E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.925  years  
  Kb Half-Life at pH 7:     839.251  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.223 (BCF = 167)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.972E+015  hours   (1.238E+014 days)
    Half-Life from Model Lake : 3.242E+016  hours   (1.351E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       3.12e-005       0.222        1000       
   Water     9.62            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  9.91            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

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