ChemSpider 2D Image | (1S,2S,3R)-1-(3,4-Dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydro-2-naphthalenecarboxylic acid | C20H22O10

(1S,2S,3R)-1-(3,4-Dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydro-2-naphthalenecarboxylic acid

  • Molecular FormulaC20H22O10
  • Average mass422.383 Da
  • Monoisotopic mass422.121307 Da
  • ChemSpider ID94630
  • defined stereocentres - 3 of 3 defined stereocentres


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

(1S,2S,3R)-1-(3,4-Dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydro-2-naphthalenecarboxylic acid [ACD/IUPAC Name]
(1S,2S,3R)-1-(3,4-Dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydro-2-naphthalincarbonsäure [German] [ACD/IUPAC Name]
2-Naphthalenecarboxylic acid, 1-(3,4-dihydroxy-5-methoxyphenyl)-1,2,3,4-tetrahydro-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-, (1S,2S,3R)- [ACD/Index Name]
Acide (1S,2S,3R)-1-(3,4-dihydroxy-5-méthoxyphényl)-2,3,7-trihydroxy-3-(hydroxyméthyl)-6-méthoxy-1,2,3,4-tétrahydro-2-naphtalènecarboxylique [French] [ACD/IUPAC Name]
()-plicatic acid
(1S-(1α,2α,3β))-1-(3,4-Dihydroxy-5-methoxyphenyl)-1,2,3,4-tetrahydro-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-2-naphthalene carboxylic acid
1-(3,4-Dihydroxy-5-methoxyphenyl)-1,2,3,4-tetrahydro-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-2-naphthalenecarboxylic acid (1S-(1α,2α,3β))-
16462-65-0 [RN]
4-10-00-02434 [Beilstein]
Plicatic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-28401 [DBID]
BRN 2712741 [DBID]
C10873 [DBID]
NSC 72234 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 731.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.1±3.0 kJ/mol
Flash Point: 259.7±26.4 °C
Index of Refraction: 1.693
Molar Refractivity: 101.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.32
ACD/LogD (pH 5.5): -2.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 88.2±3.0 dyne/cm
Molar Volume: 265.4±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-019  (Modified Grain method)
    Subcooled liquid VP: 8.28E-017 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):  1460
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.921E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -24.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1306
   Biowin2 (Non-Linear Model)     :   0.9759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5827  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5339
   Biowin6 (MITI Non-Linear Model):   0.1774
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3673
 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):  1.1E-014 Pa (8.28E-017 mm Hg)
  Log Koa (Koawin est  ): 25.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E+008 
       Octanol/air (Koa) model:  8.61E+012 
   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 = 226.3626 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 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    :  102.1
      Log Koc:  2.009 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.603E+023  hours   (1.501E+022 days)
    Half-Life from Model Lake :  3.93E+024  hours   (1.638E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.01e-009       1.13         1000       
   Water     43.4            900          1000       
   Soil      56.5            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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