ChemSpider 2D Image | 2-[(3-Benzyl-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide | C24H22N4O2S3

2-[(3-Benzyl-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

  • Molecular FormulaC24H22N4O2S3
  • Average mass494.652 Da
  • Monoisotopic mass494.090485 Da
  • ChemSpider ID2857985

More details:

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

2-[(3-Benzyl-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
2-[(3-Benzyl-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide [ACD/IUPAC Name]
2-[(3-Benzyl-6-méthyl-4-oxo-3,4,6,7-tétrahydrothiéno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-méthyl-1,3-benzothiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-(6-methyl-2-benzothiazolyl)-2-[[3,4,6,7-tetrahydro-6-methyl-4-oxo-3-(phenylmethyl)thieno[3,2-d]pyrimidin-2-yl]thio]- [ACD/Index Name]
2-((3-benzyl-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide
2-({3-benzyl-6-methyl-4-oxo-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl}sulfanyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
689262-94-0 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.756
    Molar Refractivity: 138.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.82
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 2049.95
    ACD/KOC (pH 5.5): 8167.51
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2002.03
    ACD/KOC (pH 7.4): 7976.59
    Polar Surface Area: 154 Å2
    Polarizability: 54.8±0.5 10-24cm3
    Surface Tension: 61.7±7.0 dyne/cm
    Molar Volume: 337.3±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  742.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-018  (Modified Grain method)
    Subcooled liquid VP: 1.16E-014 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):  0.02073
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.447E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1151
   Biowin2 (Non-Linear Model)     :   0.9769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9448  (months      )
   Biowin4 (Primary Survey Model) :   3.4813  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3727
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3582
 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):  1.55E-012 Pa (1.16E-014 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.4442 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.404 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  1.727E+007
      Log Koc:  7.237 

 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 = 3.423 (BCF = 2647)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 8.997E+012  hours   (3.749E+011 days)
    Half-Life from Model Lake : 9.814E+013  hours   (4.089E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.0276          2.52         1000       
   Water     5.8             1.44e+003    1000       
   Soil      57.2            2.88e+003    1000       
   Sediment  37              1.3e+004     0          
     Persistence Time: 3.03e+003 hr

    Click to predict properties on the Chemicalize site


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