ChemSpider 2D Image | (3R,4S)-6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-3,4-dihydro-2-naphthalenecarbaldehyde | C20H20O6

(3R,4S)-6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-3,4-dihydro-2-naphthalenecarbaldehyde

  • Molecular FormulaC20H20O6
  • Average mass356.369 Da
  • Monoisotopic mass356.125977 Da
  • ChemSpider ID10181955

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4S)-6-Hydroxy-4-(4-hydroxy-3-méthoxyphényl)-3-(hydroxyméthyl)-5-méthoxy-3,4-dihydro-2-naphtalènecarbaldéhyde [French] [ACD/IUPAC Name]
(3R,4S)-6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-3,4-dihydro-2-naphthalenecarbaldehyde [ACD/IUPAC Name]
(3R,4S)-6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-3,4-dihydro-2-naphthalincarbaldehyd [German] [ACD/IUPAC Name]
2-Naphthalenecarboxaldehyde, 3,4-dihydro-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-, (3R,4S)- [ACD/Index Name]
(3R,4S)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-3,4-dihydronaphthalene-2-carbaldehyde
6-hydroxy-4β-(4-hydroxy-3-methoxyphenyl)-3α-hydroxylmethyl-5-methoxy-3,4-dihydro-2-naphthaldehyde
819861-40-0 [RN]
VITEDOIN A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 575.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 206.2±23.6 °C
Index of Refraction: 1.664
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.97
ACD/KOC (pH 5.5): 338.20
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.73
ACD/KOC (pH 7.4): 334.87
Polar Surface Area: 96 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 261.7±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-013  (Modified Grain method)
    Subcooled liquid VP: 2.19E-011 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):  852.1
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3053.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.255E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -20.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5714
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5156  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8247  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8436
   Biowin6 (MITI Non-Linear Model):   0.6980
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8831
 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):  2.92E-009 Pa (2.19E-011 mm Hg)
  Log Koa (Koawin est  ): 21.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+003 
       Octanol/air (Koa) model:  1.21E+009 
   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 = 157.2687 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.816 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.184000 E-17 cm3/molecule-sec
      Half-Life =     0.525 Days (at 7E11 mol/cm3)
      Half-Life =     12.593 Hrs
   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    :  1951
      Log Koc:  3.290 

 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 = -0.148 (BCF = 0.711)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.106E+018  hours   (2.544E+017 days)
    Half-Life from Model Lake : 6.662E+019  hours   (2.776E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.23e-010       1.44         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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