ChemSpider 2D Image | 3,5-Dimethylphenyl 3,4,5-trimethoxybenzoate | C18H20O5

3,5-Dimethylphenyl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC18H20O5
  • Average mass316.348 Da
  • Monoisotopic mass316.131073 Da
  • ChemSpider ID607376

More details:

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

3,4,5-Triméthoxybenzoate de 3,5-diméthylphényle [French] [ACD/IUPAC Name]
3,4,5-Trimethoxy-benzoic acid 3,5-dimethyl-phenyl ester
3,5-Dimethylphenyl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
3,5-Dimethylphenyl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, 3,5-dimethylphenyl ester [ACD/Index Name]

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

BAS 00581449 [DBID]
Maybridge3_004821 [DBID]
MLS000526832 [DBID]
SMR000117306 [DBID]
ZINC00073263 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 417.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 182.0±26.0 °C
Index of Refraction: 1.544
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 368.79
ACD/KOC (pH 5.5): 2392.81
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 368.79
ACD/KOC (pH 7.4): 2392.81
Polar Surface Area: 54 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 277.4±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-007  (Modified Grain method)
    Subcooled liquid VP: 7.19E-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):  7.509
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.023E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -6.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2762
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3162  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7146  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8256
   Biowin6 (MITI Non-Linear Model):   0.7466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  0.000959 Pa (7.19E-006 mm Hg)
  Log Koa (Koawin est  ): 10.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00313 
       Octanol/air (Koa) model:  0.00828 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.2 
       Octanol/air (Koa) model:  0.398 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.9347 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7329
      Log Koc:  3.865 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.676E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.291  days   
  Kb Half-Life at pH 7:      82.905  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.111 (BCF = 129.1)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.214E+005  hours   (1.339E+004 days)
    Half-Life from Model Lake : 3.506E+006  hours   (1.461E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.0215          2.49         1000       
   Water     12.7            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  1.31            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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