ChemSpider 2D Image | A37 | C21H25N3O3S2

A37

  • Molecular FormulaC21H25N3O3S2
  • Average mass431.572 Da
  • Monoisotopic mass431.133728 Da
  • ChemSpider ID4226774

More details:

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

({4-Oxo-3-[3-(1-pyrrolidinyl)propyl]-3,4-dihydro[1]benzothiéno[3,2-d]pyrimidin-2-yl}sulfanyl)acétate d'éthyle [French] [ACD/IUPAC Name]
2-[[3,4-Dihydro-4-oxo-3-[3-(1-pyrrolidinyl)propyl][1]benzothieno[3,2-d]pyrimidin-2-yl]thio]-acetic acid ethyl ester
896795-60-1 [RN]
A37
Acetic acid, 2-[[3,4-dihydro-4-oxo-3-[3-(1-pyrrolidinyl)propyl][1]benzothieno[3,2-d]pyrimidin-2-yl]thio]-, ethyl ester [ACD/Index Name]
CM037
Ethyl ({4-oxo-3-[3-(1-pyrrolidinyl)propyl]-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetate [ACD/IUPAC Name]
Ethyl ({4-Oxo-3-[3-(Pyrrolidin-1-Yl)propyl]-3,4-Dihydro[1]benzothieno[3,2-D]pyrimidin-2-Yl}sulfanyl)acetate
ethyl 2-((4-oxo-3-(3-(pyrrolidin-1-yl)propyl)-3,4-dihydrobenzo[4,5]thieno[3,2-d]pyrimidin-2-yl)thio)acetate
Ethyl-({4-oxo-3-[3-(1-pyrrolidinyl)propyl]-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
EU-0027454 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Aldehyde Dehydrogenase Tocris Bioscience 5802
      ALDH1A1 inhibitor Tocris Bioscience 5802
      ALDH1A1 inhibitor (IC50 = 4.6 ?M; Ki = 300 nM). Exhibits selectivity for ALDH1A1 over eight other ALDH isoforms. Disrupts spheroid formation and reduces cell viability of ovarian cancer cells in vitro. Tocris Bioscience 5802
      ALDH1A1 inhibitor (IC50 = 4.6 muM; Ki = 300 nM). Exhibits selectivity for ALDH1A1 over eight other ALDH isoforms. Disrupts spheroid formation and reduces cell viability of ovarian cancer cells in vitro. Tocris Bioscience 5802
      Dehydrogenases Tocris Bioscience 5802
      Enzymes Tocris Bioscience 5802

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

Density: 1.4±0.1 g/cm3
Boiling Point: 602.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 318.2±34.3 °C
Index of Refraction: 1.686
Molar Refractivity: 118.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.67
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 1.56
ACD/KOC (pH 7.4): 8.98
Polar Surface Area: 116 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 311.9±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-012  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  3.809
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.834E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -17.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7212
   Biowin2 (Non-Linear Model)     :   0.8066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0767  (months      )
   Biowin4 (Primary Survey Model) :   3.3715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1730
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4462
 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):  4.29E-008 Pa (3.22E-010 mm Hg)
  Log Koa (Koawin est  ): 20.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.9 
       Octanol/air (Koa) model:  2.06E+008 
   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 = 153.8300 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  1.734E+005
      Log Koc:  5.239 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.587E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.055  days   
  Kb Half-Life at pH 7:      50.545  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.742 (BCF = 55.2)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.816E+016  hours   (1.173E+015 days)
    Half-Life from Model Lake : 3.071E+017  hours   (1.28E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       9.83e-010       1.48         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.378           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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