ChemSpider 2D Image | Ethyl 2-({2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]butanoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C21H27N3O3S2

Ethyl 2-({2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]butanoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC21H27N3O3S2
  • Average mass433.587 Da
  • Monoisotopic mass433.149384 Da
  • ChemSpider ID2150788

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

2-({2-[(4,6-Diméthyl-2-pyrimidinyl)sulfanyl]butanoyl}amino)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[[2-[(4,6-dimethyl-2-pyrimidinyl)thio]-1-oxobutyl]amino]-4,5,6,7-tetrahydro-, ethyl ester [ACD/Index Name]
Ethyl 2-({2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]butanoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-({2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]butanoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
2-[2-(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-butyrylamino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
330555-62-9 [RN]
ethyl 2-({2-[(4,6-dimethyl-2-pyrimidinyl)thio]butanoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-({2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]butanoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-(2-((4,6-dimethylpyrimidin-2-yl)thio)butanamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
ETHYL 2-[2-(4,6-DIMETHYLPYRIMIDIN-2-YL)SULFANYLBUTANOYLAMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1890/0079375 [DBID]
BIM-0015194.P001 [DBID]
CBMicro_015170 [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: 646.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±3.0 kJ/mol
    Flash Point: 344.8±31.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 116.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.58
    ACD/LogD (pH 5.5): 5.80
    ACD/BCF (pH 5.5): 15184.76
    ACD/KOC (pH 5.5): 34247.88
    ACD/LogD (pH 7.4): 5.80
    ACD/BCF (pH 7.4): 15185.33
    ACD/KOC (pH 7.4): 34249.15
    Polar Surface Area: 135 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 60.5±5.0 dyne/cm
    Molar Volume: 339.0±5.0 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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-013  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.04077
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3108 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.688E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -12.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1441
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0276  (months      )
   Biowin4 (Primary Survey Model) :   3.3824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0392
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1555
 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):  1.48E-008 Pa (1.11E-010 mm Hg)
  Log Koa (Koawin est  ): 18.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  203 
       Octanol/air (Koa) model:  6.61E+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 =  94.3223 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.361 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    :  1.459E+004
      Log Koc:  4.164 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.507 (BCF = 3215)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.653E+011  hours   (1.939E+010 days)
    Half-Life from Model Lake : 5.076E+012  hours   (2.115E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.000118        2.72         1000       
   Water     4.22            1.44e+003    1000       
   Soil      62.3            2.88e+003    1000       
   Sediment  33.5            1.3e+004     0          
     Persistence Time: 4.21e+003 hr

    Click to predict properties on the Chemicalize site


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