ChemSpider 2D Image | Dimethyl 4-methoxyisophthalate | C11H12O5

Dimethyl 4-methoxyisophthalate

  • Molecular FormulaC11H12O5
  • Average mass224.210 Da
  • Monoisotopic mass224.068466 Da
  • ChemSpider ID81186

More details:

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

1,3-Benzenedicarboxylic acid, 4-methoxy-, dimethyl ester [ACD/Index Name]
1,3-Dimethyl 4-methoxy-1,3-benzenedicarboxylate
22955-73-3 [RN]
245-350-7 [EINECS]
4-Méthoxyisophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 4-methoxyisophthalate [ACD/IUPAC Name]
Dimethyl-4-methoxyisophthalat [German] [ACD/IUPAC Name]
MFCD06204071 [MDL number]
(S)-tert-butyl 3-(benzyloxy)-1-(6-nitro-1H-benzo[d][1,2,3]triazol-1-yl)-1-thioxopropan-2-ylcarbamate
[22955-73-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

528285_ALDRICH [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1726 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 150 C; CAS no: 22955733; Active phase: OV-1; Substrate: Gaschrom; Data type: Kovats RI; Authors: Fedoreev, S.A.; Maksimov, O.B., The study of the composition of aromatic esters by gas-liquid chromatography, Solid Fuel Chem. (Engl. Transl.), , 1977, 17-22, In original 24-30.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 331.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 146.0±22.4 °C
Index of Refraction: 1.509
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.31
ACD/KOC (pH 5.5): 371.27
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.31
ACD/KOC (pH 7.4): 371.27
Polar Surface Area: 62 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 189.2±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00486  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1059
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4052.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-008  atm-m3/mole
   Group Method:   4.99E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.354E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -6.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1211
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9260  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0593  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9537
   Biowin6 (MITI Non-Linear Model):   0.9362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8328
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.648 Pa (0.00486 mm Hg)
  Log Koa (Koawin est  ): 8.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.63E-006 
       Octanol/air (Koa) model:  2.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000167 
       Mackay model           :  0.00037 
       Octanol/air (Koa) model:  0.002 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4844 E-12 cm3/molecule-sec
      Half-Life =     3.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.4
      Log Koc:  1.422 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.278E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.212  days   
  Kb Half-Life at pH 7:     352.118  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.643 (BCF = 4.397)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.757E+004  hours   (732.1 days)
    Half-Life from Model Lake : 1.918E+005  hours   (7992 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.805           73.7         1000       
   Water     27.6            360          1000       
   Soil      71.6            720          1000       
   Sediment  0.0765          3.24e+003    0          
     Persistence Time: 606 hr

Click to predict properties on the Chemicalize site


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