ChemSpider 2D Image | (1S,2R)-1,1',5',8-Tetrahydroxy-3',6-dimethyl-2,3,6',7'-tetrahydro-2,2'-binaphthalene-4,8'(1H,5'H)-dione | C22H22O6

(1S,2R)-1,1',5',8-Tetrahydroxy-3',6-dimethyl-2,3,6',7'-tetrahydro-2,2'-binaphthalene-4,8'(1H,5'H)-dione

  • Molecular FormulaC22H22O6
  • Average mass382.406 Da
  • Monoisotopic mass382.141632 Da
  • ChemSpider ID4437818

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(1S,2R)-1,1',5',8-Tétrahydroxy-3',6-diméthyl-2,3,6',7'-tétrahydro-2,2'-binaphtalène-4,8'(1H,5'H)-dione [French] [ACD/IUPAC Name]
(1S,2R)-1,1',5',8-Tetrahydroxy-3',6-dimethyl-2,3,6',7'-tetrahydro-2,2'-binaphthalene-4,8'(1H,5'H)-dione [ACD/IUPAC Name]
(1S,2R)-1,1',5',8-Tetrahydroxy-3',6-dimethyl-2,3,6',7'-tetrahydro-2,2'-binaphthalin-4,8'(1H,5'H)-dion [German] [ACD/IUPAC Name]
[2,2'-Binaphthalene]-4,8'(1H,5'H)-dione, 2,3,6',7'-tetrahydro-1,1',5',8-tetrahydroxy-3',6-dimethyl-, (1S,2R)- [ACD/Index Name]
[2,2'Binaphthalene]-4,8'(1H,5'H)-dione, 2,3,6',7'-tetrahydro-1,1',5',8-tetrahydroxy-3',6-dimethyl-, (1S,2R)-
816429-73-9 [RN]
Octahydroeuclein

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

AIDS224077 [DBID]
AIDS-224077 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 587.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 323.2±26.6 °C
Index of Refraction: 1.693
Molar Refractivity: 101.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.65
ACD/KOC (pH 5.5): 641.08
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 46.48
ACD/KOC (pH 7.4): 508.12
Polar Surface Area: 115 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 76.2±3.0 dyne/cm
Molar Volume: 263.7±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-017  (Modified Grain method)
    Subcooled liquid VP: 2.66E-014 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):  34.91
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37231 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.000E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -18.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2922
   Biowin2 (Non-Linear Model)     :   0.9210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5173  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3982
   Biowin6 (MITI Non-Linear Model):   0.1993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9258
 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):  3.55E-012 Pa (2.66E-014 mm Hg)
  Log Koa (Koawin est  ): 21.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E+005 
       Octanol/air (Koa) model:  5.38E+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 = 233.0452 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  128.4
      Log Koc:  2.109 

 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 = 0.833 (BCF = 6.804)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.544E+016  hours   (3.56E+015 days)
    Half-Life from Model Lake : 9.321E+017  hours   (3.884E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       6.11e-006       1.1          1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.342           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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