ChemSpider 2D Image | 2,6-Dimethylphenyl 2,4,6-trimethylbenzoate | C18H20O2

2,6-Dimethylphenyl 2,4,6-trimethylbenzoate

  • Molecular FormulaC18H20O2
  • Average mass268.350 Da
  • Monoisotopic mass268.146332 Da
  • ChemSpider ID632021

More details:

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

2,4,6-Triméthylbenzoate de 2,6-diméthylphényle [French] [ACD/IUPAC Name]
2,4,6-Trimethyl-benzoic acid 2,6-dimethyl-phenyl ester
2,6-Dimethylphenyl 2,4,6-trimethylbenzoate [ACD/IUPAC Name]
2,6-Dimethylphenyl-2,4,6-trimethylbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2,4,6-trimethyl-, 2,6-dimethylphenyl ester [ACD/Index Name]
(2,6-dimethylphenyl) 2,4,6-trimethylbenzoate
2539-50-6 [RN]
AC1LF6U3
AGN-PC-0JVHCE
AKOS000534046
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11453350 [DBID]
BAS 00581551 [DBID]
EU-0069070 [DBID]
ZINC00129575 [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: 435.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 184.2±26.1 °C
    Index of Refraction: 1.559
    Molar Refractivity: 82.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.89
    ACD/LogD (pH 5.5): 5.46
    ACD/BCF (pH 5.5): 8327.95
    ACD/KOC (pH 5.5): 22279.83
    ACD/LogD (pH 7.4): 5.46
    ACD/BCF (pH 7.4): 8327.95
    ACD/KOC (pH 7.4): 22279.83
    Polar Surface Area: 26 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 38.4±3.0 dyne/cm
    Molar Volume: 254.2±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-006  (Modified Grain method)
    Subcooled liquid VP: 5.36E-005 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):  0.2157
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.643E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -3.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0673
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3721  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3469  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5059
   Biowin6 (MITI Non-Linear Model):   0.3456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3281
 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):  0.00715 Pa (5.36E-005 mm Hg)
  Log Koa (Koawin est  ): 8.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00042 
       Octanol/air (Koa) model:  0.000172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0149 
       Mackay model           :  0.0325 
       Octanol/air (Koa) model:  0.0136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0649 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.046E+004
      Log Koc:  4.311 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.073E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.689  days   
  Kb Half-Life at pH 7:       1.059  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.752 (BCF = 5645)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      47.34  hours   (1.973 days)
    Half-Life from Model Lake :      653.8  hours   (27.24 days)

 Removal In Wastewater Treatment:
    Total removal:              90.95  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.15  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.13            6.1          1000       
   Water     5.15            900          1000       
   Soil      40.5            1.8e+003     1000       
   Sediment  54.3            8.1e+003     0          
     Persistence Time: 2.15e+003 hr

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