ChemSpider 2D Image | Dimethyl 1,8-dimethoxy-9H-xanthene-3,6-dicarboxylate | C19H18O7

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

  • Molecular FormulaC19H18O7
  • Average mass358.342 Da
  • Monoisotopic mass358.105255 Da
  • ChemSpider ID2029522

More details:

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

1,8-Diméthoxy-9H-xanthène-3,6-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
9H-Xanthene-3,6-dicarboxylic acid, 1,8-dimethoxy-, dimethyl ester [ACD/Index Name]
Dimethyl 1,8-dimethoxy-9H-xanthene-3,6-dicarboxylate [ACD/IUPAC Name]
Dimethyl-1,8-dimethoxy-9H-xanthen-3,6-dicarboxylat [German] [ACD/IUPAC Name]
681459-69-8 [RN]
AC1MCNTJ
AGN-PC-0KKG7N
AKOS004900519
dimethyl 1,8-dimethoxy-9H-xanthene-3,6-dicarboxylate (en)9H-Xanthene-3,6-dicarboxylic acid, 1,8-dimethoxy-, dimethyl ester (en)
MFCD01108523

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

ZINC03843499 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 523.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 231.1±30.2 °C
    Index of Refraction: 1.571
    Molar Refractivity: 92.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 449.90
    ACD/KOC (pH 5.5): 2758.69
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 449.90
    ACD/KOC (pH 7.4): 2758.69
    Polar Surface Area: 80 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 280.9±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-008  (Modified Grain method)
    Subcooled liquid VP: 1.49E-006 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):  0.1247
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0965 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.92E-012  atm-m3/mole
   Group Method:   1.73E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.212E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -9.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3757
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9515  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8980
   Biowin6 (MITI Non-Linear Model):   0.8138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8920
 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):  0.000199 Pa (1.49E-006 mm Hg)
  Log Koa (Koawin est  ): 13.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0151 
       Octanol/air (Koa) model:  12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.353 
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2733 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.45 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2365
      Log Koc:  3.374 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.096E-001  L/mol-sec
  Kb Half-Life at pH 8:      25.909  days   
  Kb Half-Life at pH 7:     259.091  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.488 (BCF = 307.5)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.407E+006  hours   (2.669E+005 days)
    Half-Life from Model Lake : 6.989E+007  hours   (2.912E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.00206         7.95         1000       
   Water     10.8            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.53            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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