ChemSpider 2D Image | (5R,6S)-5-(4-Hydroxy-3,5-dimethoxyphenyl)-1,3-dimethoxy-6,7-dimethyl-5,6-dihydro-2-naphthalenol | C22H26O6

(5R,6S)-5-(4-Hydroxy-3,5-dimethoxyphenyl)-1,3-dimethoxy-6,7-dimethyl-5,6-dihydro-2-naphthalenol

  • Molecular FormulaC22H26O6
  • Average mass386.438 Da
  • Monoisotopic mass386.172943 Da
  • ChemSpider ID9490138

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5R,6S)-5-(4-Hydroxy-3,5-diméthoxyphényl)-1,3-diméthoxy-6,7-diméthyl-5,6-dihydro-2-naphtalénol [French] [ACD/IUPAC Name]
(5R,6S)-5-(4-Hydroxy-3,5-dimethoxyphenyl)-1,3-dimethoxy-6,7-dimethyl-5,6-dihydro-2-naphthalenol [ACD/IUPAC Name]
(5R,6S)-5-(4-Hydroxy-3,5-dimethoxyphenyl)-1,3-dimethoxy-6,7-dimethyl-5,6-dihydro-2-naphthalinol [German] [ACD/IUPAC Name]
2-Naphthalenol, 5,6-dihydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-dimethoxy-6,7-dimethyl-, (5R,6S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 535.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 277.6±30.1 °C
Index of Refraction: 1.573
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.76
ACD/KOC (pH 5.5): 1481.49
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 187.91
ACD/KOC (pH 7.4): 1474.84
Polar Surface Area: 77 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 324.6±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-012  (Modified Grain method)
    Subcooled liquid VP: 4.21E-010 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):  1.03
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.980E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -14.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3775
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1506  (months      )
   Biowin4 (Primary Survey Model) :   3.6095  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5078
   Biowin6 (MITI Non-Linear Model):   0.1513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8304
 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):  5.61E-008 Pa (4.21E-010 mm Hg)
  Log Koa (Koawin est  ): 18.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.4 
       Octanol/air (Koa) model:  1.85E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.5741 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.055 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    :  2.794E+006
      Log Koc:  6.446 

 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 = 2.507 (BCF = 321.4)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.454E+013  hours   (1.023E+012 days)
    Half-Life from Model Lake : 2.677E+014  hours   (1.115E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       6.42e-007       0.229        1000       
   Water     8.28            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.66            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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