ChemSpider 2D Image | 2-Methyl-1,3-phenylene bis[(2-methylphenoxy)acetate] | C25H24O6

2-Methyl-1,3-phenylene bis[(2-methylphenoxy)acetate]

  • Molecular FormulaC25H24O6
  • Average mass420.454 Da
  • Monoisotopic mass420.157288 Da
  • ChemSpider ID950527

More details:

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

2-Methyl-1,3-phenylen-bis[(2-methylphenoxy)acetat] [German] [ACD/IUPAC Name]
2-Methyl-1,3-phenylene bis[(2-methylphenoxy)acetate] [ACD/IUPAC Name]
Acetic acid, 2-(2-methylphenoxy)-, 2-methyl-1,3-phenylene ester [ACD/Index Name]
Bis[(2-méthylphénoxy)acétate] de 2-méthyl-1,3-phénylène [French] [ACD/IUPAC Name]
o-Tolyloxy-acetic acid 2-methyl-3-(2-o-tolyloxy-acetoxy)-phenyl ester
2-methyl-3-[2-(2-methylphenoxy)acetyloxy]phenyl 2-(2-methylphenoxy)acetate
2-METHYL-3-{[2-(2-METHYLPHENOXY)ACETYL]OXY}PHENYL 2-(2-METHYLPHENOXY)ACETATE
2-methylbenzene-1,3-diyl bis[(2-methylphenoxy)acetate]

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

BAS 00127774 [DBID]
ZINC00851651 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 573.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 247.3±30.2 °C
Index of Refraction: 1.576
Molar Refractivity: 115.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3788.06
ACD/KOC (pH 5.5): 12677.25
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3788.06
ACD/KOC (pH 7.4): 12677.25
Polar Surface Area: 71 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 350.3±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-010  (Modified Grain method)
    Subcooled liquid VP: 3.53E-008 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):  0.01747
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0080976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.935E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -7.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3236
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2096  (months      )
   Biowin4 (Primary Survey Model) :   3.6477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8528
   Biowin6 (MITI Non-Linear Model):   0.7364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5772
 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):  4.71E-006 Pa (3.53E-008 mm Hg)
  Log Koa (Koawin est  ): 13.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.637 
       Octanol/air (Koa) model:  5.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.4084 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.58E+004
      Log Koc:  4.661 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.851E+002  L/mol-sec
  Kb Half-Life at pH 8:       1.040  hours  
  Kb Half-Life at pH 7:      10.402  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.913 (BCF = 8190)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.22E+006  hours   (5.084E+004 days)
    Half-Life from Model Lake : 1.331E+007  hours   (5.546E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.0283          4.32         1000       
   Water     2.77            1.44e+003    1000       
   Soil      43.3            2.88e+003    1000       
   Sediment  53.9            1.3e+004     0          
     Persistence Time: 4.29e+003 hr

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