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ChemSpider 2D Image | 1-(3,4-Dimethoxyphenyl)-2,3-bis(methoxycarbonyl)-4-hydroxy-6,7,8-trimethoxynaphthalene | C25H26O10

1-(3,4-Dimethoxyphenyl)-2,3-bis(methoxycarbonyl)-4-hydroxy-6,7,8-trimethoxynaphthalene

  • Molecular FormulaC25H26O10
  • Average mass486.468 Da
  • Monoisotopic mass486.152588 Da
  • ChemSpider ID114025

More details:






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

1-(3,4-Dimethoxyphenyl)-2,3-bis(methoxycarbonyl)-4-hydroxy-6,7,8-trimethoxynaphthalene
2,3-Naphthalenedicarboxylic acid, 4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxy-, dimethyl ester [ACD/Index Name]
4-(3,4-Diméthoxyphényl)-1-hydroxy-5,6,7-triméthoxy-2,3-naphtalènedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxy-2,3-naphthalenedicarboxylate [ACD/IUPAC Name]
Dimethyl-4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxy-2,3-naphthalindicarboxylat [German] [ACD/IUPAC Name]
104756-72-1 [RN]
2,3-NAPHTHALENEDICARBOXYLICACID, 4-(3,4-DIMETHOXYPHENYL)-1-HYDROXY-5,6,7-TRIMETHOXY-, 2,3-DIMETHYL ESTER
4-(3,4-DIMETHOXY-PHENYL)-1-HYDROXY-5,6,7-TRIMETHOXY-NAPHTHALENE-2,3-DICARBOXYLIC ACID DIMETHYL ESTER
dimethyl 4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxynaphthalene-2,3-dicarboxylate
MFCD00932291

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

TA 7552 [DBID]
TA-7552 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 592.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 195.0±23.6 °C
Index of Refraction: 1.580
Molar Refractivity: 127.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 192.96
ACD/KOC (pH 5.5): 1490.95
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 54.35
ACD/KOC (pH 7.4): 419.97
Polar Surface Area: 119 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 383.1±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-014  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.4454
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-016  atm-m3/mole
   Group Method:   1.47E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.743E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -14.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6397
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1703  (months      )
   Biowin4 (Primary Survey Model) :   4.0291  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0285
   Biowin6 (MITI Non-Linear Model):   0.7488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2119
 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):  1.41E-009 Pa (1.06E-011 mm Hg)
  Log Koa (Koawin est  ): 18.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+003 
       Octanol/air (Koa) model:  1.28E+006 
   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 = 209.8658 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 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    :  4.614E+005
      Log Koc:  5.664 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.792 (BCF = 619.1)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.122E+012  hours   (3.384E+011 days)
    Half-Life from Model Lake :  8.86E+013  hours   (3.692E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.000101        1.22         1000       
   Water     7.62            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.07            1.3e+004     0          
     Persistence Time: 3.1e+003 hr




                    

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