Found 35 results

Search term: MF = 'C_{18}H_{20}N_{2}O_{6}S_{3}'
ChemSpider 2D Image | Diethyl 5-({[2-(methoxycarbonyl)-3-thienyl]carbamothioyl}amino)-3-methyl-2,4-thiophenedicarboxylate | C18H20N2O6S3

Diethyl 5-({[2-(methoxycarbonyl)-3-thienyl]carbamothioyl}amino)-3-methyl-2,4-thiophenedicarboxylate

  • Molecular FormulaC18H20N2O6S3
  • Average mass456.556 Da
  • Monoisotopic mass456.048340 Da
  • ChemSpider ID1647068

More details:

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

2,4-Thiophenedicarboxylic acid, 5-[[[[2-(methoxycarbonyl)-3-thienyl]amino]thioxomethyl]amino]-3-methyl-, diethyl ester [ACD/Index Name]
5-({[2-(Méthoxycarbonyl)-3-thiényl]carbamothioyl}amino)-3-méthyl-2,4-thiophènedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 5-({[2-(methoxycarbonyl)-3-thienyl]carbamothioyl}amino)-3-methyl-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
Diethyl 5-({[2-(methoxycarbonyl)-3-thienyl]carbamothioyl}amino)-3-methylthiophene-2,4-dicarboxylate
Diethyl-5-({[2-(methoxycarbonyl)-3-thienyl]carbamothioyl}amino)-3-methyl-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
5-[3-(2-Methoxycarbonyl-thiophen-3-yl)-thioureido]-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester
701282-45-3 [RN]
diethyl 5-({[2-(methoxycarbonyl)thiophen-3-yl]carbamothioyl}amino)-3-methylthiophene-2,4-dicarboxylate
diethyl 5-(3-(2-(methoxycarbonyl)thiophen-3-yl)thioureido)-3-methylthiophene-2,4-dicarboxylate
diethyl 5-[({[2-(methoxycarbonyl)-3-thienyl]amino}carbonothioyl)amino]-3-methyl-2,4-thiophenedicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02851372 [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: 570.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 298.8±32.9 °C
    Index of Refraction: 1.664
    Molar Refractivity: 118.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 6.50
    ACD/LogD (pH 5.5): 5.39
    ACD/BCF (pH 5.5): 7330.80
    ACD/KOC (pH 5.5): 20336.01
    ACD/LogD (pH 7.4): 5.39
    ACD/BCF (pH 7.4): 7328.86
    ACD/KOC (pH 7.4): 20330.63
    Polar Surface Area: 192 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 64.3±3.0 dyne/cm
    Molar Volume: 319.7±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-011  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  0.6465
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.227E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -12.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3176
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4818  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0128  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6697
   Biowin6 (MITI Non-Linear Model):   0.2758
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0344
 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):  3.03E-007 Pa (2.27E-009 mm Hg)
  Log Koa (Koawin est  ): 16.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91 
       Octanol/air (Koa) model:  6.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.3342 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3042
      Log Koc:  3.483 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.155E-001  L/mol-sec
  Kb Half-Life at pH 8:      69.460  days   
  Kb Half-Life at pH 7:       1.902  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.295 (BCF = 197)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.695E+011  hours   (7.063E+009 days)
    Half-Life from Model Lake : 1.849E+012  hours   (7.705E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       3.25e-005       2.87         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  2.02            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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