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Search term: MF = 'C_{22}H_{19}N_{3}O_{4}S_{2}'
ChemSpider 2D Image | Ethyl 2-{[(4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-2-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C22H19N3O4S2

Ethyl 2-{[(4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-2-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC22H19N3O4S2
  • Average mass453.534 Da
  • Monoisotopic mass453.081696 Da
  • ChemSpider ID1758669

More details:

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

2-{[(4-Oxo-4H-pyrido[1,2-a]thiéno[2,3-d]pyrimidin-2-yl)carbonyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[(4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-2-yl)carbonyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-{[(4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-2-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-{[(4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-2-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
2-[(4-Oxo-4H-1-thia-4a,9-diaza-cyclopenta[b]naphthalene-2-carbonyl)-amino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
519050-24-9 [RN]
ethyl 2-(4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
ethyl 2-{2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-amido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
MFCD03947520

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

ZINC03236521 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.769
Molar Refractivity: 120.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 538.38
ACD/KOC (pH 5.5): 3137.00
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 538.37
ACD/KOC (pH 7.4): 3136.95
Polar Surface Area: 145 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 66.9±7.0 dyne/cm
Molar Volume: 290.6±7.0 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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-015  (Modified Grain method)
    Subcooled liquid VP: 1.39E-012 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):  1.352
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.989E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -14.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2350
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0768  (months      )
   Biowin4 (Primary Survey Model) :   3.6947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0323
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0545
 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):  1.85E-010 Pa (1.39E-012 mm Hg)
  Log Koa (Koawin est  ): 17.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E+004 
       Octanol/air (Koa) model:  2.2E+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 = 157.3754 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.816 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 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    :  1.624E+004
      Log Koc:  4.210 

 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 = 2.017 (BCF = 104)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.351E+013  hours   (5.629E+011 days)
    Half-Life from Model Lake : 1.474E+014  hours   (6.141E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.000598        1.56         1000       
   Water     9.21            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.856           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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