ChemSpider 2D Image | Dimethyl 5-[2-(3,4,5-trimethoxyphenyl)acetoxy]isophthalate | C21H22O9

Dimethyl 5-[2-(3,4,5-trimethoxyphenyl)acetoxy]isophthalate

  • Molecular FormulaC21H22O9
  • Average mass418.394 Da
  • Monoisotopic mass418.126373 Da
  • ChemSpider ID1843963

More details:

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

1,3-Benzenedicarboxylic acid, 5-[[2-(3,4,5-trimethoxyphenyl)acetyl]oxy]-, dimethyl ester [ACD/Index Name]
5-[2-(3,4,5-Triméthoxyphényl)acétoxy]isophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-[2-(3,4,5-trimethoxyphenyl)acetoxy]isophthalate [ACD/IUPAC Name]
Dimethyl-5-[2-(3,4,5-trimethoxyphenyl)acetoxy]isophthalat [German] [ACD/IUPAC Name]

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

ZINC03353128 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 564.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 245.1±30.2 °C
Index of Refraction: 1.542
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 163.48
ACD/KOC (pH 5.5): 1336.61
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 163.48
ACD/KOC (pH 7.4): 1336.61
Polar Surface Area: 107 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 335.6±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-009  (Modified Grain method)
    Subcooled liquid VP: 1.31E-007 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):  17.97
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.425E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -11.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5213
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4460  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0938  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0717
   Biowin6 (MITI Non-Linear Model):   0.9111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8889
 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):  1.75E-005 Pa (1.31E-007 mm Hg)
  Log Koa (Koawin est  ): 14.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  40.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.861 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.2135 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.257E+004
      Log Koc:  4.354 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.404E+001  L/mol-sec
  Kb Half-Life at pH 8:      13.712  hours  
  Kb Half-Life at pH 7:       5.713  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.209 (BCF = 16.17)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.661E+010  hours   (1.109E+009 days)
    Half-Life from Model Lake : 2.903E+011  hours   (1.21E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       3.52e-006       1.26         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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