ChemSpider 2D Image | Diisopropyl 5-[(ethoxycarbonyl)amino]-3-methyl-2,4-thiophenedicarboxylate | C16H23NO6S

Diisopropyl 5-[(ethoxycarbonyl)amino]-3-methyl-2,4-thiophenedicarboxylate

  • Molecular FormulaC16H23NO6S
  • Average mass357.422 Da
  • Monoisotopic mass357.124603 Da
  • ChemSpider ID1084240

More details:

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

2,4-Thiophenedicarboxylic acid, 5-[(ethoxycarbonyl)amino]-3-methyl-, bis(1-methylethyl) ester [ACD/Index Name]
5-[(Éthoxycarbonyl)amino]-3-méthyl-2,4-thiophènedicarboxylate de diisopropyle [French] [ACD/IUPAC Name]
Diisopropyl 5-[(ethoxycarbonyl)amino]-3-methyl-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
Diisopropyl 5-[(ethoxycarbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
Diisopropyl-5-[(ethoxycarbonyl)amino]-3-methyl-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
5-Ethoxycarbonylamino-3-methyl-thiophene-2,4-dicarboxylic acid diisopropyl ester
dipropan-2-yl 5-[(ethoxycarbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
methylethyl 5-(ethoxycarbonylamino)-3-methyl-4-[(methylethyl)oxycarbonyl]thiophene-2-carboxylate
MFCD03380332

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

ZINC01115148 [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: 416.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.6±28.7 °C
Index of Refraction: 1.540
Molar Refractivity: 92.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2177.96
ACD/KOC (pH 5.5): 8530.45
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2177.94
ACD/KOC (pH 7.4): 8530.39
Polar Surface Area: 119 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 293.7±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-007  (Modified Grain method)
    Subcooled liquid VP: 7.9E-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):  1.768
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.655 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.697E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -10.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0600
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5682  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9151  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2844
   Biowin6 (MITI Non-Linear Model):   0.1362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1044
 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):  0.00105 Pa (7.9E-006 mm Hg)
  Log Koa (Koawin est  ): 14.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00285 
       Octanol/air (Koa) model:  33.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0933 
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.8684 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.5
      Log Koc:  2.141 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.702E-002  L/mol-sec
  Kb Half-Life at pH 8:     140.687  days   
  Kb Half-Life at pH 7:       3.852  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.455 (BCF = 285.4)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.941E+008  hours   (2.059E+007 days)
    Half-Life from Model Lake : 5.391E+009  hours   (2.246E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       1.8e-005        2.34         1000       
   Water     10.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.22            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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