ChemSpider 2D Image | Methyl 5-(diethylcarbamoyl)-2-[(2,3-dihydro-1H-inden-5-ylcarbamothioyl)amino]-4-methyl-3-thiophenecarboxylate | C22H27N3O3S2

Methyl 5-(diethylcarbamoyl)-2-[(2,3-dihydro-1H-inden-5-ylcarbamothioyl)amino]-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC22H27N3O3S2
  • Average mass445.598 Da
  • Monoisotopic mass445.149384 Da
  • ChemSpider ID1650477

More details:

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

3-Thiophenecarboxylic acid, 5-[(diethylamino)carbonyl]-2-[[[(2,3-dihydro-1H-inden-5-yl)amino]thioxomethyl]amino]-4-methyl-, methyl ester [ACD/Index Name]
5-(Diéthylcarbamoyl)-2-[(2,3-dihydro-1H-indén-5-ylcarbamothioyl)amino]-4-méthyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-(diethylcarbamoyl)-2-[(2,3-dihydro-1H-inden-5-ylcarbamothioyl)amino]-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-5-(diethylcarbamoyl)-2-[(2,3-dihydro-1H-inden-5-ylcarbamothioyl)amino]-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
5-Diethylcarbamoyl-2-(3-indan-5-yl-thioureido)-4-methyl-thiophene-3-carboxylic acid methyl ester
706769-10-0 [RN]
methyl 5-(diethylcarbamoyl)-2-(3-(2,3-dihydro-1H-inden-5-yl)thioureido)-4-methylthiophene-3-carboxylate
methyl 5-(diethylcarbamoyl)-2-[(2,3-dihydro-1H-inden-5-ylcarbamothioyl)amino]-4-methylthiophene-3-carboxylate
methyl 5-(N,N-diethylcarbamoyl)-2-{[(indan-5-ylamino)thioxomethyl]amino}-4-methylthiophene-3-carboxylate
methyl 5-[(diethylamino)carbonyl]-2-{[(2,3-dihydro-1H-inden-5-ylamino)carbonothioyl]amino}-4-methyl-3-thiophenecarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02855834 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 608.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 321.8±34.3 °C
    Index of Refraction: 1.674
    Molar Refractivity: 127.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.88
    ACD/LogD (pH 5.5): 5.22
    ACD/BCF (pH 5.5): 5408.83
    ACD/KOC (pH 5.5): 16358.65
    ACD/LogD (pH 7.4): 5.21
    ACD/BCF (pH 7.4): 5406.95
    ACD/KOC (pH 7.4): 16352.96
    Polar Surface Area: 131 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 61.6±3.0 dyne/cm
    Molar Volume: 338.8±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-013  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  0.7698
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.092737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.162E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -12.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1846
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1714  (months      )
   Biowin4 (Primary Survey Model) :   3.7761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2028
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2669
 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):  3.05E-008 Pa (2.29E-010 mm Hg)
  Log Koa (Koawin est  ): 16.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  98.3 
       Octanol/air (Koa) model:  8.79E+003 
   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 = 285.1727 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.005 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.353 Hrs
   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    :  1985
      Log Koc:  3.298 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.289 (BCF = 194.4)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.386E+011  hours   (9.941E+009 days)
    Half-Life from Model Lake : 2.603E+012  hours   (1.085E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.000158        0.71         1000       
   Water     8.68            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.94            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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