ChemSpider 2D Image | 4-[(1R,2S,3S)-2,3-Bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-1-naphthalenyl]-2-methoxyphenol | C21H26O6

4-[(1R,2S,3S)-2,3-Bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-1-naphthalenyl]-2-methoxyphenol

  • Molecular FormulaC21H26O6
  • Average mass374.427 Da
  • Monoisotopic mass374.172943 Da
  • ChemSpider ID552876

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2,3-Naphthalenedimethanol, 1,2,3,4-tetrahydro-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-, (1R,2S,3S)- [ACD/Index Name]
4-[(1R,2S,3S)-2,3-Bis(hydroxyméthyl)-6,7-diméthoxy-1,2,3,4-tétrahydro-1-naphtalényl]-2-méthoxyphénol [French] [ACD/IUPAC Name]
4-[(1R,2S,3S)-2,3-Bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-1-naphthalenyl]-2-methoxyphenol [ACD/IUPAC Name]
4-[(1R,2S,3S)-2,3-Bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-1-naphthalinyl]-2-methoxyphenol [German] [ACD/IUPAC Name]
4-[(1R,2S,3S)-2,3-Bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol
rel-4-[(1R,2S,3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol
9,4'9'-Trihydroxy 4,5,3'-timethoxy aryltetralin lignan
Scaphopetalone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 560.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 292.9±30.1 °C
Index of Refraction: 1.575
Molar Refractivity: 101.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.21
ACD/KOC (pH 5.5): 463.36
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.13
ACD/KOC (pH 7.4): 462.37
Polar Surface Area: 88 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 308.0±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-014  (Modified Grain method)
    Subcooled liquid VP: 7E-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):  41.02
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.837E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -15.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5076
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6710
   Biowin6 (MITI Non-Linear Model):   0.3960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9282
 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):  9.33E-010 Pa (7E-012 mm Hg)
  Log Koa (Koawin est  ): 17.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E+003 
       Octanol/air (Koa) model:  6.89E+004 
   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 = 112.4489 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.141 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    :  1770
      Log Koc:  3.248 

 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 = 0.481 (BCF = 3.025)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.421E+013  hours   (2.259E+012 days)
    Half-Life from Model Lake : 5.914E+014  hours   (2.464E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       3.37e-005       2.28         1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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