ChemSpider 2D Image | Dimethyl 2-[({[(3,5-dimethyl-1,2-oxazol-4-yl)carbonyl]oxy}acetyl)amino]terephthalate | C18H18N2O8

Dimethyl 2-[({[(3,5-dimethyl-1,2-oxazol-4-yl)carbonyl]oxy}acetyl)amino]terephthalate

  • Molecular FormulaC18H18N2O8
  • Average mass390.344 Da
  • Monoisotopic mass390.106323 Da
  • ChemSpider ID1984724

More details:

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

1,4-Benzenedicarboxylic acid, 2-[[2-[[(3,5-dimethyl-4-isoxazolyl)carbonyl]oxy]acetyl]amino]-, dimethyl ester [ACD/Index Name]
2-[(2-{[(3,5-Diméthyl-1,2-oxazol-4-yl)carbonyl]oxy}acétyl)amino]téréphtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-[({[(3,5-dimethyl-1,2-oxazol-4-yl)carbonyl]oxy}acetyl)amino]terephthalate [ACD/IUPAC Name]
Dimethyl-2-[({[(3,5-dimethyl-1,2-oxazol-4-yl)carbonyl]oxy}acetyl)amino]terephthalat [German] [ACD/IUPAC Name]

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

ZINC03564885 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 624.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 331.6±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.54
ACD/KOC (pH 5.5): 819.49
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.53
ACD/KOC (pH 7.4): 819.40
Polar Surface Area: 134 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 289.2±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-011  (Modified Grain method)
    Subcooled liquid VP: 9.4E-009 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):  33.1
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6288.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.167E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -15.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4037
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5533  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0398  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8665
   Biowin6 (MITI Non-Linear Model):   0.7159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3792
 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):  1.25E-006 Pa (9.4E-009 mm Hg)
  Log Koa (Koawin est  ): 17.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39 
       Octanol/air (Koa) model:  1.28E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8103 E-12 cm3/molecule-sec
      Half-Life =     0.906 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3000
      Log Koc:  3.477 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.963E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.242  days   
  Kb Half-Life at pH 7:     202.423  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.127 (BCF = 13.38)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.052E+014  hours   (4.382E+012 days)
    Half-Life from Model Lake : 1.147E+015  hours   (4.78E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       1.3e-008        21.7         1000       
   Water     17.4            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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