ChemSpider 2D Image | Diethyl 3-methyl-5-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)-2,4-thiophenedicarboxylate | C19H27N3O5S2

Diethyl 3-methyl-5-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)-2,4-thiophenedicarboxylate

  • Molecular FormulaC19H27N3O5S2
  • Average mass441.565 Da
  • Monoisotopic mass441.139221 Da
  • ChemSpider ID2230483

More details:

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

2,4-Thiophenedicarboxylic acid, 3-methyl-5-[[[[3-(2-oxo-1-pyrrolidinyl)propyl]amino]thioxomethyl]amino]-, diethyl ester [ACD/Index Name]
3-Méthyl-5-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)-2,4-thiophènedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 3-methyl-5-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
Diethyl-3-methyl-5-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
3-Methyl-5-{3-[3-(2-oxo-pyrrolidin-1-yl)-propyl]-thioureido}-thiophene-2,4-dicarboxylic acid diethyl ester
diethyl 3-methyl-5-({[3-(2-oxopyrrolidin-1-yl)propyl]carbamothioyl}amino)thiophene-2,4-dicarboxylate
diethyl 3-methyl-5-[({[3-(2-oxo-1-pyrrolidinyl)propyl]amino}carbonothioyl)amino]-2,4-thiophenedicarboxylate
ethyl 5-(ethoxycarbonyl)-4-methyl-2-[({[3-(2-oxopyrrolidinyl)propyl]amino}thioxomethyl)amino]thiophene-3-carboxylate
MFCD05056633

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

Density: 1.3±0.1 g/cm3
Boiling Point: 597.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 315.3±32.9 °C
Index of Refraction: 1.605
Molar Refractivity: 116.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 437.27
ACD/KOC (pH 5.5): 2703.03
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 437.21
ACD/KOC (pH 7.4): 2702.69
Polar Surface Area: 157 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 339.1±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-012  (Modified Grain method)
    Subcooled liquid VP: 6.54E-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):  12.81
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.34E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.320E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -15.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3607
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3205  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0109  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6878
   Biowin6 (MITI Non-Linear Model):   0.4123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7170
 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):  8.72E-008 Pa (6.54E-010 mm Hg)
  Log Koa (Koawin est  ): 18.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.4 
       Octanol/air (Koa) model:  2.86E+005 
   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 = 123.3729 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  212.1
      Log Koc:  2.327 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.210 (BCF = 16.23)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.941E+014  hours   (8.086E+012 days)
    Half-Life from Model Lake : 2.117E+015  hours   (8.821E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       1.16e-007       2.08         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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