ChemSpider 2D Image | Ethyl 3-methyl-3-(p-tolyl)glycidate | C13H16O3

Ethyl 3-methyl-3-(p-tolyl)glycidate

  • Molecular FormulaC13H16O3
  • Average mass220.264 Da
  • Monoisotopic mass220.109940 Da
  • ChemSpider ID4515093

More details:






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

277-844-3 [EINECS]
2-Oxiranecarboxylic acid, 3-methyl-3-(4-methylphenyl)-, ethyl ester [ACD/Index Name]
3-Méthyl-3-(4-méthylphényl)-2-oxiranecarboxylate d'éthyle [French] [ACD/IUPAC Name]
74367-97-8 [RN]
Ethyl 3-methyl-3-(4-methylphenyl)-2-oxiranecarboxylate [ACD/IUPAC Name]
Ethyl 3-methyl-3-(4-methylphenyl)oxiranecarboxylate
Ethyl 3-methyl-3-(p-tolyl)glycidate
ETHYL 3-METHYL-3-(P-TOLYL)GLYCIDATE, CIS-
ETHYL 3-METHYL-3-(P-TOLYL)GLYCIDATE, TRANS-
Ethyl-3-methyl-3-(4-methylphenyl)-2-oxirancarboxylat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6HN4ZIP3XK [DBID]
94CB7EY0N6 [DBID]
AI3-07122 [DBID]
FEMA No. 3757 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 294.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 119.2±20.5 °C
Index of Refraction: 1.523
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.24
ACD/KOC (pH 5.5): 795.92
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.24
ACD/KOC (pH 7.4): 795.92
Polar Surface Area: 39 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 197.3±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00087  (Modified Grain method)
    Subcooled liquid VP: 0.0026 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):  32.02
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  258.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.875E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -4.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3402
   Biowin2 (Non-Linear Model)     :   0.3509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5570  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6067
   Biowin6 (MITI Non-Linear Model):   0.5078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4307
 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):  0.347 Pa (0.0026 mm Hg)
  Log Koa (Koawin est  ): 8.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-006 
       Octanol/air (Koa) model:  6.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000312 
       Mackay model           :  0.000692 
       Octanol/air (Koa) model:  0.00533 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6371 E-12 cm3/molecule-sec
      Half-Life =     1.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.8
      Log Koc:  2.078 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

  Total Ka (acid-catalyzed) at 25 deg C :  1.072E-002  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  2.512E-003  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:      20.497  years    [cis-isomer]
  Ka Half-Life at pH 7:      87.436  years    [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.032 (BCF = 107.6)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2734  hours   (113.9 days)
    Half-Life from Model Lake : 2.995E+004  hours   (1248 days)

 Removal In Wastewater Treatment:
    Total removal:              14.23  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.652           29.7         1000       
   Water     16.1            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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