ChemSpider 2D Image | Methyl 5-(diethylcarbamoyl)-2-[(3,4-dihydroisoquinolin-2(1H)-ylcarbothioyl)amino]-4-methylthiophene-3-carboxylate | C22H27N3O3S2

Methyl 5-(diethylcarbamoyl)-2-[(3,4-dihydroisoquinolin-2(1H)-ylcarbothioyl)amino]-4-methylthiophene-3-carboxylate

  • Molecular FormulaC22H27N3O3S2
  • Average mass445.598 Da
  • Monoisotopic mass445.149384 Da
  • ChemSpider ID1087874

More details:

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

3-Thiophenecarboxylic acid, 5-[(diethylamino)carbonyl]-2-[[(3,4-dihydro-2(1H)-isoquinolinyl)thioxomethyl]amino]-4-methyl-, methyl ester [ACD/Index Name]
5-(Diéthylcarbamoyl)-2-[(3,4-dihydro-2(1H)-isoquinoléinylcarbonothioyl)amino]-4-méthyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-(diethylcarbamoyl)-2-[(3,4-dihydro-2(1H)-isoquinolinylcarbonothioyl)amino]-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 5-(diethylcarbamoyl)-2-[(3,4-dihydroisoquinolin-2(1H)-ylcarbothioyl)amino]-4-methylthiophene-3-carboxylate
Methyl-5-(diethylcarbamoyl)-2-[(3,4-dihydro-2(1H)-isochinolinylcarbonothioyl)amino]-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
5-Diethylcarbamoyl-2-[(3,4-dihydro-1H-isoquinoline-2-carbothioyl)-amino]-4-methyl-thiophene-3-carboxylic acid methyl ester
methyl 5-(diethylcarbamoyl)-2-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonothioyl)amino]-4-methylthiophene-3-carboxylate
methyl 5-(N,N-diethylcarbamoyl)-4-methyl-2-[(2-1,2,3,4-tetrahydroisoquinolylthioxomethyl)amino]thiophene-3-carboxylate
methyl 5-[(diethylamino)carbonyl]-2-[(3,4-dihydro-2(1H)-isoquinolinylcarbonothioyl)amino]-4-methyl-3-thiophenecarboxylate
MFCD04137501

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

Density: 1.3±0.1 g/cm3
Boiling Point: 620.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.1±34.3 °C
Index of Refraction: 1.647
Molar Refractivity: 125.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3897.34
ACD/KOC (pH 5.5): 12937.92
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3897.15
ACD/KOC (pH 7.4): 12937.33
Polar Surface Area: 122 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 345.7±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.82E-013  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  1.117
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.155E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -14.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.730
      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)    :   0.0662
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3172
 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):  3.59E-008 Pa (2.69E-010 mm Hg)
  Log Koa (Koawin est  ): 17.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  83.6 
       Octanol/air (Koa) model:  1.32E+005 
   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 = 150.3797 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.854 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    :  2510
      Log Koc:  3.400 

 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 = 2.143 (BCF = 138.9)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.542E+012  hours   (2.309E+011 days)
    Half-Life from Model Lake : 6.046E+013  hours   (2.519E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       5.89e-006       1.71         1000       
   Water     8.89            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.24            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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