ChemSpider 2D Image | Dimethyl 2-[({[4-oxo-4-(2-thienyl)butanoyl]oxy}acetyl)amino]terephthalate | C20H19NO8S

Dimethyl 2-[({[4-oxo-4-(2-thienyl)butanoyl]oxy}acetyl)amino]terephthalate

  • Molecular FormulaC20H19NO8S
  • Average mass433.432 Da
  • Monoisotopic mass433.083130 Da
  • ChemSpider ID4024976

More details:

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

1,4-Benzenedicarboxylic acid, 2-[[2-[1,4-dioxo-4-(2-thienyl)butoxy]acetyl]amino]-, dimethyl ester [ACD/Index Name]
2-[(2-{[4-Oxo-4-(2-thiényl)butanoyl]oxy}acétyl)amino]téréphtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-[({[4-oxo-4-(2-thienyl)butanoyl]oxy}acetyl)amino]terephthalate [ACD/IUPAC Name]
Dimethyl-2-[({[4-oxo-4-(2-thienyl)butanoyl]oxy}acetyl)amino]terephthalat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 661.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 354.0±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 107.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.81
ACD/KOC (pH 5.5): 1145.68
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.80
ACD/KOC (pH 7.4): 1145.60
Polar Surface Area: 153 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 316.7±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-012  (Modified Grain method)
    Subcooled liquid VP: 3.7E-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):  8.437
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1558.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.802E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -16.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2807
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5853  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0925  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8966
   Biowin6 (MITI Non-Linear Model):   0.7538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2619
 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):  4.93E-008 Pa (3.7E-010 mm Hg)
  Log Koa (Koawin est  ): 19.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.8 
       Octanol/air (Koa) model:  8.13E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1166 E-12 cm3/molecule-sec
      Half-Life =     0.815 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.785 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    :  630.5
      Log Koc:  2.800 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.132E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.413  days   
  Kb Half-Life at pH 7:     194.126  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.580 (BCF = 3.802)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.937E+015  hours   (1.224E+014 days)
    Half-Life from Model Lake : 3.204E+016  hours   (1.335E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       1.31e-008       19.6         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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