ChemSpider 2D Image | 1-[3-Methoxy-4-(methoxycarbonyl)-2,5-dimethylphenyl] 3-methyl 2,4-dimethoxy-6-methylisophthalate | C23H26O9

1-[3-Methoxy-4-(methoxycarbonyl)-2,5-dimethylphenyl] 3-methyl 2,4-dimethoxy-6-methylisophthalate

  • Molecular FormulaC23H26O9
  • Average mass446.447 Da
  • Monoisotopic mass446.157684 Da
  • ChemSpider ID536169

More details:

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

1,3-Benzenedicarboxylic acid, 2,4-dimethoxy-6-methyl-, 1-[3-methoxy-4-(methoxycarbonyl)-2,5-dimethylphenyl] 3-methyl ester [ACD/Index Name]
1-[3-Methoxy-4-(methoxycarbonyl)-2,5-dimethylphenyl] 3-methyl 2,4-dimethoxy-6-methylisophthalate [ACD/IUPAC Name]
1-[3-Methoxy-4-(methoxycarbonyl)-2,5-dimethylphenyl]-3-methyl-2,4-dimethoxy-6-methylisophthalat [German] [ACD/IUPAC Name]
2,4-Diméthoxy-6-méthylisophtalate de 1-[3-méthoxy-4-(méthoxycarbonyl)-2,5-diméthylphényle] et de 3-méthyle [French] [ACD/IUPAC Name]
19314-77-3 [RN]
2,4-Dimethoxy-6-methylisophthalic acid 1-[3,6-dimethyl-5-methoxy-4-(methoxycarbonyl)phenyl]3-methyl
Isophthalic acid, 2,4-dimethoxy-6-methyl-, 3-methyl ester, ester with methyl 4-hydroxy-3,6-dimethyl-o-anisate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 606.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 261.0±31.5 °C
Index of Refraction: 1.540
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2824.42
ACD/KOC (pH 5.5): 10274.71
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2824.42
ACD/KOC (pH 7.4): 10274.71
Polar Surface Area: 107 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 369.5±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-010  (Modified Grain method)
    Subcooled liquid VP: 3.43E-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):  0.185
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.581E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -11.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6173
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2343  (months      )
   Biowin4 (Primary Survey Model) :   3.9163  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1437
   Biowin6 (MITI Non-Linear Model):   0.9005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1817
 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):  4.57E-006 Pa (3.43E-008 mm Hg)
  Log Koa (Koawin est  ): 15.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  1.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.3320 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.006E+004
      Log Koc:  4.779 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.186E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.669  days   
  Kb Half-Life at pH 7:      36.694  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.842 (BCF = 694.9)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.359E+009  hours   (3.483E+008 days)
    Half-Life from Model Lake : 9.119E+010  hours   (3.799E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       2.25e-005       1.26         1000       
   Water     7.44            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.26            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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