ChemSpider 2D Image | Dimethyl 1,8-dihydroxy-9H-xanthene-3,6-dicarboxylate | C17H14O7

Dimethyl 1,8-dihydroxy-9H-xanthene-3,6-dicarboxylate

  • Molecular FormulaC17H14O7
  • Average mass330.289 Da
  • Monoisotopic mass330.073944 Da
  • ChemSpider ID2029459

More details:

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

1,8-Dihydroxy-9H-xanthène-3,6-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
9H-Xanthene-3,6-dicarboxylic acid, 1,8-dihydroxy-, dimethyl ester [ACD/Index Name]
Dimethyl 1,8-dihydroxy-9H-xanthene-3,6-dicarboxylate [ACD/IUPAC Name]
Dimethyl-1,8-dihydroxy-9H-xanthen-3,6-dicarboxylat [German] [ACD/IUPAC Name]
681459-36-9 [RN]
AC1MCNQ1
AGN-PC-0KKG5Z
AKOS004903436
dimethyl 1,8-dihydroxy-9H-xanthene-3,6-dicarboxylate (en)9H-Xanthene-3,6-dicarboxylic acid, 1,8-dihydroxy-, dimethyl ester (en)
MFCD01108459

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

ZINC03843447 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 573.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 214.1±23.6 °C
    Index of Refraction: 1.639
    Molar Refractivity: 82.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 244.27
    ACD/KOC (pH 5.5): 1780.73
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 210.61
    ACD/KOC (pH 7.4): 1535.37
    Polar Surface Area: 102 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 64.5±3.0 dyne/cm
    Molar Volume: 229.8±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-010  (Modified Grain method)
    Subcooled liquid VP: 1.36E-008 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):  0.4956
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-017  atm-m3/mole
   Group Method:   3.97E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.298E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -15.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3569
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7295  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9171  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7187
   Biowin6 (MITI Non-Linear Model):   0.6404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8566
 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):  1.81E-006 Pa (1.36E-008 mm Hg)
  Log Koa (Koawin est  ): 19.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65 
       Octanol/air (Koa) model:  5.86E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9734 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.225E+004
      Log Koc:  4.088 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.250E-001  L/mol-sec
  Kb Half-Life at pH 8:      24.686  days   
  Kb Half-Life at pH 7:     246.861  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.623 (BCF = 419.5)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.68E+014  hours   (1.117E+013 days)
    Half-Life from Model Lake : 2.924E+015  hours   (1.218E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       2.32e-009       5.46         1000       
   Water     10.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  5.17            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

    Click to predict properties on the Chemicalize site


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