ChemSpider 2D Image | Methyl 4-{[(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino}benzoate | C19H17N3O3S2

Methyl 4-{[(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino}benzoate

  • Molecular FormulaC19H17N3O3S2
  • Average mass399.487 Da
  • Monoisotopic mass399.071136 Da
  • ChemSpider ID1307026

More details:

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

4-{[2-(6,7-Dihydro-5H-cyclopenta[4,5]thiéno[2,3-d]pyrimidin-4-ylsulfanyl)acétyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)thio]acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-{[(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino}benzoate [ACD/IUPAC Name]
Methyl-4-{[(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
315711-91-2 [RN]
methyl 4-(2-((6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)thio)acetamido)benzoate
methyl 4-(2-(5,6,7-trihydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophen-4-ylthio)acetylamino)benzoate
methyl 4-(2-{7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl}acetamido)benzoate
methyl 4-[[2-(7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-d]pyrimidin-1-ylsulfanyl)acetyl]amino]benzoate
XLHOPDBZTCCPIG-UHFFFAOYSA-N

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

AF-399/15335035 [DBID]
ChemDiv1_008804 [DBID]
ZINC01896192 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 655.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.6±3.0 kJ/mol
    Flash Point: 350.4±31.5 °C
    Index of Refraction: 1.703
    Molar Refractivity: 106.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 821.77
    ACD/KOC (pH 5.5): 4245.93
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 821.79
    ACD/KOC (pH 7.4): 4246.04
    Polar Surface Area: 135 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 77.0±5.0 dyne/cm
    Molar Volume: 275.3±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-013  (Modified Grain method)
    Subcooled liquid VP: 7.22E-011 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):  1.273
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.134E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -14.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0510
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5687  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0067
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4543
 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):  9.63E-009 Pa (7.22E-011 mm Hg)
  Log Koa (Koawin est  ): 18.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  312 
       Octanol/air (Koa) model:  8.11E+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 = 192.7634 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.666 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    :  5682
      Log Koc:  3.755 

 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 = 2.352 (BCF = 224.7)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.731E+013  hours   (7.213E+011 days)
    Half-Life from Model Lake : 1.888E+014  hours   (7.869E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       1.07e-005       1.33         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.36            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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