ChemSpider 2D Image | J3SE9DS73G | C12H16O2

J3SE9DS73G

  • Molecular FormulaC12H16O2
  • Average mass192.254 Da
  • Monoisotopic mass192.115036 Da
  • ChemSpider ID67052

More details:

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

1754-55-8 [RN]
2,4,6-Triméthylbenzoate d'éthyle [French] [ACD/IUPAC Name]
217-143-1 [EINECS]
Benzoic acid, 2,4,6-trimethyl-, ethyl ester [ACD/Index Name]
Ethyl 2,4,6-trimethylbenzoate [ACD/IUPAC Name]
ETHYL-2,4,6-TRIMETHYL BENZOATE
Ethyl-2,4,6-trimethylbenzoat [German] [ACD/IUPAC Name]
J3SE9DS73G
[1754-55-8] [RN]
2,4,6-Trimethylbenzoic Acid Ethyl Ester
More...

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

NSC229348 [DBID]
ZINC01758095 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 257.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 113.8±4.9 °C
Index of Refraction: 1.505
Molar Refractivity: 57.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 984.65
ACD/KOC (pH 5.5): 4832.71
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 984.65
ACD/KOC (pH 7.4): 4832.71
Polar Surface Area: 26 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 192.7±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00575  (Modified Grain method)
    Subcooled liquid VP: 0.00993 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):  19.83
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-005  atm-m3/mole
   Group Method:   3.01E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.335E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -2.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9942
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6900  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6745
   Biowin6 (MITI Non-Linear Model):   0.7374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3518
 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):  1.32 Pa (0.00993 mm Hg)
  Log Koa (Koawin est  ): 6.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-006 
       Octanol/air (Koa) model:  8.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.18E-005 
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  7.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2842 E-12 cm3/molecule-sec
      Half-Life =     0.805 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  633.1
      Log Koc:  2.801 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.919E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.145  years  
  Kb Half-Life at pH 7:      11.447  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.350 (BCF = 223.9)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      28.39  hours   (1.183 days)
    Half-Life from Model Lake :      425.9  hours   (17.75 days)

 Removal In Wastewater Treatment:
    Total removal:              29.25  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.79  percent
    Total to Air:                1.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.768           19.3         1000       
   Water     15.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  3.32            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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