ChemSpider 2D Image | Methyl 5-(diethylcarbamoyl)-4-methyl-2-{[(2-methyl-2,3-dihydro-1H-indol-1-yl)carbothioyl]amino}thiophene-3-carboxylate | C22H27N3O3S2

Methyl 5-(diethylcarbamoyl)-4-methyl-2-{[(2-methyl-2,3-dihydro-1H-indol-1-yl)carbothioyl]amino}thiophene-3-carboxylate

  • Molecular FormulaC22H27N3O3S2
  • Average mass445.598 Da
  • Monoisotopic mass445.149384 Da
  • ChemSpider ID2227365

More details:

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

3-Thiophenecarboxylic acid, 5-[(diethylamino)carbonyl]-2-[[(2,3-dihydro-2-methyl-1H-indol-1-yl)thioxomethyl]amino]-4-methyl-, methyl ester [ACD/Index Name]
5-(Diéthylcarbamoyl)-4-méthyl-2-{[(2-méthyl-2,3-dihydro-1H-indol-1-yl)carbonothioyl]amino}-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-(diethylcarbamoyl)-4-methyl-2-{[(2-methyl-2,3-dihydro-1H-indol-1-yl)carbonothioyl]amino}-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 5-(diethylcarbamoyl)-4-methyl-2-{[(2-methyl-2,3-dihydro-1H-indol-1-yl)carbothioyl]amino}thiophene-3-carboxylate
Methyl-5-(diethylcarbamoyl)-4-methyl-2-{[(2-methyl-2,3-dihydro-1H-indol-1-yl)carbonothioyl]amino}-3-thiophencarboxylat [German] [ACD/IUPAC Name]
5-Diethylcarbamoyl-4-methyl-2-[(2-methyl-2,3-dihydro-indole-1-carbothioyl)-amino]-thiophene-3-carboxylic acid methyl ester
methyl 5-(diethylcarbamoyl)-4-methyl-2-{[(2-methyl-2,3-dihydro-1H-indol-1-yl)carbonothioyl]amino}thiophene-3-carboxylate
methyl 5-(N,N-diethylcarbamoyl)-4-methyl-2-{[(2-methylindolinyl)thioxomethyl]amino}thiophene-3-carboxylate
methyl 5-[(diethylamino)carbonyl]-4-methyl-2-{[(2-methyl-2,3-dihydro-1H-indol-1-yl)carbonothioyl]amino}-3-thiophenecarboxylate
MFCD04136928

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

Density: 1.3±0.1 g/cm3
Boiling Point: 599.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.4±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 125.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5654.86
ACD/KOC (pH 5.5): 16887.89
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5654.09
ACD/KOC (pH 7.4): 16885.59
Polar Surface Area: 122 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 348.0±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-012  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  0.2134
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00077037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.737E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -12.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2392
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0965  (months      )
   Biowin4 (Primary Survey Model) :   3.7076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1150
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2300
 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):  4.67E-008 Pa (3.5E-010 mm Hg)
  Log Koa (Koawin est  ): 16.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  64.3 
       Octanol/air (Koa) model:  2.37E+004 
   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 = 238.4521 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3057
      Log Koc:  3.485 

 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 = 2.791 (BCF = 617.8)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  8.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.44E+011  hours   (6.002E+009 days)
    Half-Life from Model Lake : 1.571E+012  hours   (6.548E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.000157        1.08         1000       
   Water     7.63            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.08            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

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