ChemSpider 2D Image | Dimethyl 2-[({[3-(2,5-dimethylphenoxy)propanoyl]oxy}acetyl)amino]terephthalate | C23H25NO8

Dimethyl 2-[({[3-(2,5-dimethylphenoxy)propanoyl]oxy}acetyl)amino]terephthalate

  • Molecular FormulaC23H25NO8
  • Average mass443.447 Da
  • Monoisotopic mass443.158020 Da
  • ChemSpider ID11008732

More details:

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

1,4-Benzenedicarboxylic acid, 2-[[2-[3-(2,5-dimethylphenoxy)-1-oxopropoxy]acetyl]amino]-, dimethyl ester [ACD/Index Name]
2-[(2-{[3-(2,5-Diméthylphénoxy)propanoyl]oxy}acétyl)amino]téréphtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-[({[3-(2,5-dimethylphenoxy)propanoyl]oxy}acetyl)amino]terephthalate [ACD/IUPAC Name]
Dimethyl-2-[({[3-(2,5-dimethylphenoxy)propanoyl]oxy}acetyl)amino]terephthalat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 646.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 344.5±31.5 °C
Index of Refraction: 1.570
Molar Refractivity: 115.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1034.79
ACD/KOC (pH 5.5): 5007.63
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1034.73
ACD/KOC (pH 7.4): 5007.31
Polar Surface Area: 117 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 352.2±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-012  (Modified Grain method)
    Subcooled liquid VP: 4.91E-010 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):  0.271
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.414E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -14.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5104
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3778  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0403  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0272
   Biowin6 (MITI Non-Linear Model):   0.8736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4355
 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):  6.55E-008 Pa (4.91E-010 mm Hg)
  Log Koa (Koawin est  ): 19.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.8 
       Octanol/air (Koa) model:  5.35E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.5492 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7578
      Log Koc:  3.880 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.592E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.363  days   
  Kb Half-Life at pH 7:      83.632  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.710 (BCF = 512.3)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.083E+013  hours   (1.701E+012 days)
    Half-Life from Model Lake : 4.454E+014  hours   (1.856E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       6.2e-007        3.23         1000       
   Water     10.2            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  6.51            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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