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Search term: XWRKSUJIWPCHLR (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (6R,7S,8S)-6,7-Diethyl-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,6,7,8-tetrahydro-2-naphthalenol | C22H28O4

(6R,7S,8S)-6,7-Diethyl-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,6,7,8-tetrahydro-2-naphthalenol

  • Molecular FormulaC22H28O4
  • Average mass356.455 Da
  • Monoisotopic mass356.198761 Da
  • ChemSpider ID426606

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6R,7S,8S)-6,7-Diéthyl-8-(4-hydroxy-3-méthoxyphényl)-3-méthoxy-5,6,7,8-tétrahydro-2-naphtalénol [French] [ACD/IUPAC Name]
(6R,7S,8S)-6,7-Diethyl-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,6,7,8-tetrahydro-2-naphthalenol [ACD/IUPAC Name]
(6R,7S,8S)-6,7-Diethyl-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,6,7,8-tetrahydro-2-naphthalinol [German] [ACD/IUPAC Name]
2-Naphthalenol, 6,7-diethyl-5,6,7,8-tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-, (6R,7S,8S)- [ACD/Index Name]
(+)-Isolariciresinol

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

AIDS109047 [DBID]
AIDS-109047 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 506.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 260.3±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 103.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2382.02
ACD/KOC (pH 5.5): 9095.13
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2374.56
ACD/KOC (pH 7.4): 9066.64
Polar Surface Area: 59 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 320.5±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-011  (Modified Grain method)
    Subcooled liquid VP: 2.77E-009 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):  0.09668
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.829E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -11.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1826
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2716
   Biowin6 (MITI Non-Linear Model):   0.0614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4858
 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):  3.69E-007 Pa (2.77E-009 mm Hg)
  Log Koa (Koawin est  ): 17.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12 
       Octanol/air (Koa) model:  4.72E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.7745 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.001E+006
      Log Koc:  6.001 

 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 = 3.599 (BCF = 3969)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.284E+010  hours   (9.516E+008 days)
    Half-Life from Model Lake : 2.492E+011  hours   (1.038E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       9.86e-005       1.92         1000       
   Water     5.04            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  37.4            8.1e+003     0          
     Persistence Time: 2.85e+003 hr

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