ChemSpider 2D Image | Dimethyl 5-amino-3-[(3-furoyloxy)methyl]-2,4-thiophenedicarboxylate | C14H13NO7S

Dimethyl 5-amino-3-[(3-furoyloxy)methyl]-2,4-thiophenedicarboxylate

  • Molecular FormulaC14H13NO7S
  • Average mass339.320 Da
  • Monoisotopic mass339.041260 Da
  • ChemSpider ID11094784

More details:

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

2,4-Thiophenedicarboxylic acid, 5-amino-3-[[(3-furanylcarbonyl)oxy]methyl]-, dimethyl ester [ACD/Index Name]
5-Amino-3-[(3-furoyloxy)méthyl]-2,4-thiophènedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-amino-3-[(3-furoyloxy)methyl]-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
Dimethyl-5-amino-3-[(3-furoyloxy)methyl]-2,4-thiophendicarboxylat [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: 523.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.3±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 81.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.23
ACD/KOC (pH 5.5): 795.83
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.23
ACD/KOC (pH 7.4): 795.83
Polar Surface Area: 146 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 238.4±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.13E-008  (Modified Grain method)
    Subcooled liquid VP: 1.52E-006 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):  391.8
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.985E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -12.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8748
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9367  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5460
   Biowin6 (MITI Non-Linear Model):   0.2925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6211
 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):  0.000203 Pa (1.52E-006 mm Hg)
  Log Koa (Koawin est  ): 13.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0148 
       Octanol/air (Koa) model:  8.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.348 
       Mackay model           :  0.542 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.5702 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.445 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1180
      Log Koc:  3.072 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.326E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.950  days   
  Kb Half-Life at pH 7:     109.496  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.439 (BCF = 2.748)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.836E+010  hours   (2.015E+009 days)
    Half-Life from Model Lake : 5.276E+011  hours   (2.198E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       4.28e-007       4.24         1000       
   Water     33.3            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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