ChemSpider 2D Image | MFCD00191666 | C11H14O3

MFCD00191666

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID513822

More details:

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

2-Méthoxy-6-méthylbenzoate d'éthyle [French] [ACD/IUPAC Name]
2-METHOXY-6-METHYL-BENZOIC ACID ETHYL ESTER
6520-83-8 [RN]
Benzoic acid, 2-methoxy-6-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-methoxy-6-methylbenzoate [ACD/IUPAC Name]
Ethyl-2-methoxy-6-methylbenzoat [German] [ACD/IUPAC Name]
MFCD00191666
[6520-83-8] [RN]
2-Methoxy-6-methyl benzoic acid ethyl ester
2-METHOXY-6-METHYLBENZOIC ACID ETHYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 274.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 109.6±16.4 °C
Index of Refraction: 1.500
Molar Refractivity: 54.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.07
ACD/KOC (pH 5.5): 1122.33
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.07
ACD/KOC (pH 7.4): 1122.33
Polar Surface Area: 36 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 184.1±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00564  (Modified Grain method)
    Subcooled liquid VP: 0.0096 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):  142.3
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  203.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-006  atm-m3/mole
   Group Method:   2.13E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.013E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -3.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0158
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7772  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8051  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7896
   Biowin6 (MITI Non-Linear Model):   0.8610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3947
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.28 Pa (0.0096 mm Hg)
  Log Koa (Koawin est  ): 6.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E-006 
       Octanol/air (Koa) model:  1.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.46E-005 
       Mackay model           :  0.000187 
       Octanol/air (Koa) model:  0.000142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7749 E-12 cm3/molecule-sec
      Half-Life =     0.515 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.178 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171.8
      Log Koc:  2.235 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.570 (BCF = 37.12)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      39.73  hours   (1.655 days)
    Half-Life from Model Lake :      550.3  hours   (22.93 days)

 Removal In Wastewater Treatment:
    Total removal:               6.37  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.13  percent
    Total to Air:                1.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2             12.4         1000       
   Water     24.5            360          1000       
   Soil      73.9            720          1000       
   Sediment  0.374           3.24e+003    0          
     Persistence Time: 450 hr

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