ChemSpider 2D Image | (6R,7R,8S)-13-Hydroxy-1,2,3-trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl 2-methylbutanoate | C27H34O8

(6R,7R,8S)-13-Hydroxy-1,2,3-trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl 2-methylbutanoate

  • Molecular FormulaC27H34O8
  • Average mass486.554 Da
  • Monoisotopic mass486.225372 Da
  • ChemSpider ID8758049

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(6R,7R,8S)-13-Hydroxy-1,2,3-trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl 2-methylbutanoate [ACD/IUPAC Name]
(6R,7R,8S)-13-Hydroxy-1,2,3-trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl-2-methylbutanoat [German] [ACD/IUPAC Name]
2-Méthylbutanoate de (6R,7R,8S)-13-hydroxy-1,2,3-triméthoxy-6,7-diméthyl-5,6,7,8-tétrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yle [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, (6R,7R,8S)-5,6,7,8-tetrahydro-13-hydroxy-1,2,3-trimethoxy-6,7-dimethylbenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl ester [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL476698/
Schizarin B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 605.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 196.4±25.0 °C
Index of Refraction: 1.582
Molar Refractivity: 128.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3378.98
ACD/KOC (pH 5.5): 11679.04
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3192.74
ACD/KOC (pH 7.4): 11035.33
Polar Surface Area: 93 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 385.9±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-013  (Modified Grain method)
    Subcooled liquid VP: 5.5E-011 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):  0.1486
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -14.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9246
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9459  (months      )
   Biowin4 (Primary Survey Model) :   3.6035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3850
   Biowin6 (MITI Non-Linear Model):   0.0432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4452
 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):  7.33E-009 Pa (5.5E-011 mm Hg)
  Log Koa (Koawin est  ): 19.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  409 
       Octanol/air (Koa) model:  2.65E+006 
   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 = 218.2111 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.991E+005
      Log Koc:  5.601 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.410E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.964  years  
  Kb Half-Life at pH 7:      29.641  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.692 (BCF = 492.5)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.221E+013  hours   (9.255E+011 days)
    Half-Life from Model Lake : 2.423E+014  hours   (1.01E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       6.82e-006       1.18         1000       
   Water     7.86            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.29            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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