ChemSpider 2D Image | (1S,2S,6R,7R,8R,10R,12R,13R)-6-(Dihydroxymethyl)-13-hydroxy-2,6,13-trimethyltetracyclo[10.3.1.0~1,10~.0~2,7~]hexadec-8-yl benzoate | C27H38O5

(1S,2S,6R,7R,8R,10R,12R,13R)-6-(Dihydroxymethyl)-13-hydroxy-2,6,13-trimethyltetracyclo[10.3.1.01,10.02,7]hexadec-8-yl benzoate

  • Molecular FormulaC27H38O5
  • Average mass442.588 Da
  • Monoisotopic mass442.271912 Da
  • ChemSpider ID65229

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2S,6R,7R,8R,10R,12R,13R)-6-(Dihydroxymethyl)-13-hydroxy-2,6,13-trimethyltetracyclo[10.3.1.01,10.02,7]hexadec-8-yl benzoate [ACD/IUPAC Name]
(1S,2S,6R,7R,8R,10R,12R,13R)-6-(Dihydroxymethyl)-13-hydroxy-2,6,13-trimethyltetracyclo[10.3.1.01,10.02,7]hexadec-8-yl-benzoat [German] [ACD/IUPAC Name]
8,11a-Methano-11aH-cyclohepta[a]naphthalene-5,9-diol, 4-(dihydroxymethyl)tetradecahydro-4,9,11b-trimethyl-, 5-benzoate, (4R,4aR,5R,6aR,8R,9R,11aS,11bS)- [ACD/Index Name]
Benzoate de (1S,2S,6R,7R,8R,10R,12R,13R)-6-(dihydroxyméthyl)-13-hydroxy-2,6,13-triméthyltétracyclo[10.3.1.01,10.02,7]hexadéc-8-yle [French] [ACD/IUPAC Name]
129058-58-8 [RN]
Scopadulin

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

AIDS001340 [DBID]
AIDS-001340 [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: 565.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 183.9±18.1 °C
Index of Refraction: 1.600
Molar Refractivity: 122.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2064.90
ACD/KOC (pH 5.5): 8211.10
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2064.90
ACD/KOC (pH 7.4): 8211.09
Polar Surface Area: 87 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 357.1±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-015  (Modified Grain method)
    Subcooled liquid VP: 1.13E-012 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):  0.03742
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-011  atm-m3/mole
   Group Method:   8.88E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.099E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -9.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4208
   Biowin2 (Non-Linear Model)     :   0.1136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8548  (months      )
   Biowin4 (Primary Survey Model) :   3.0882  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5311
   Biowin6 (MITI Non-Linear Model):   0.0938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5293
 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):  1.51E-010 Pa (1.13E-012 mm Hg)
  Log Koa (Koawin est  ): 14.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+004 
       Octanol/air (Koa) model:  118 
   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 =  63.2738 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.029 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    :  1.861E+004
      Log Koc:  4.270 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.417E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.332  years  
  Kb Half-Life at pH 7:      23.323  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.840 (BCF = 691.4)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.798E+007  hours   (3.666E+006 days)
    Half-Life from Model Lake : 9.598E+008  hours   (3.999E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.0528          4.06         1000       
   Water     5.54            1.44e+003    1000       
   Soil      52.2            2.88e+003    1000       
   Sediment  42.2            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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