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Search term: MF = 'C_{13}H_{15}N_{3}O_{2}S'
ChemSpider 2D Image | 2-(7-Methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)acetamide | C13H15N3O2S

2-(7-Methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)acetamide

  • Molecular FormulaC13H15N3O2S
  • Average mass277.342 Da
  • Monoisotopic mass277.088501 Da
  • ChemSpider ID2069959

More details:

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

[1]Benzothieno[2,3-d]pyrimidine-3(4H)-acetamide, 5,6,7,8-tetrahydro-7-methyl-4-oxo- [ACD/Index Name]
2-(7-Methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)acetamid [German] [ACD/IUPAC Name]
2-(7-Methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)acetamide [ACD/IUPAC Name]
2-(7-Méthyl-4-oxo-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-3(4H)-yl)acétamide [French] [ACD/IUPAC Name]
2-(7-methyl-4-oxo-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-3-yl)acetamide
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
2-(7-Methyl-4-oxo-5,6,7,8-tetrahydro-4H-benzo[4,5]thieno[2,3-d]pyrimidin-3-yl)-acetamide
2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
329227-52-3 [RN]
AC1MDJA5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/40713921 [DBID]
BAS 03080753 [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: 569.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.5±32.9 °C
    Index of Refraction: 1.764
    Molar Refractivity: 73.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 6.85
    ACD/KOC (pH 5.5): 137.92
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 6.85
    ACD/KOC (pH 7.4): 137.92
    Polar Surface Area: 104 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 67.1±7.0 dyne/cm
    Molar Volume: 176.9±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-010  (Modified Grain method)
    Subcooled liquid VP: 4.1E-008 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):  2510
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.586E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -7.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0358
   Biowin2 (Non-Linear Model)     :   0.9885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4779  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8585  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2742
   Biowin6 (MITI Non-Linear Model):   0.0568
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6344
 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):  5.47E-006 Pa (4.1E-008 mm Hg)
  Log Koa (Koawin est  ): 8.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  0.000148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.0117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.4740 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2466
      Log Koc:  3.392 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.628E+006  hours   (1.095E+005 days)
    Half-Life from Model Lake : 2.867E+007  hours   (1.195E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0525          1.17         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0953          8.1e+003     0          
     Persistence Time: 751 hr

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