ChemSpider 2D Image | N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(phenylmethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetamide | C23H21N3O4S2

N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(phenylmethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetamide

  • Molecular FormulaC23H21N3O4S2
  • Average mass467.560 Da
  • Monoisotopic mass467.097351 Da
  • ChemSpider ID2494604

More details:

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

Acetamide, N-1,3-benzodioxol-5-yl-2-[[3,4,6,7-tetrahydro-6-methyl-4-oxo-3-(phenylmethyl)thieno[3,2-d]pyrimidin-2-yl]thio]- [ACD/Index Name]
N-(1,3-Benzodioxol-5-yl)-2-[(3-benzyl-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-[(3-benzyl-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-[(3-benzyl-6-méthyl-4-oxo-3,4,6,7-tétrahydrothiéno[3,2-d]pyrimidin-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(phenylmethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetamide
689262-88-2 [RN]
N-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
N-(2H-1,3-benzodioxol-5-yl)-2-({3-benzyl-6-methyl-4-oxo-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetamide
N-(benzo[d][1,3]dioxol-5-yl)-2-((3-benzyl-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
ZINC04035371

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

EU-0058432 [DBID]
MLS000091065 [DBID]
MLS000101662 [DBID]
SMR000016254 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.728
    Molar Refractivity: 125.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 569.53
    ACD/KOC (pH 5.5): 3265.86
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 569.53
    ACD/KOC (pH 7.4): 3265.85
    Polar Surface Area: 131 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 61.1±7.0 dyne/cm
    Molar Volume: 315.9±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-016  (Modified Grain method)
    Subcooled liquid VP: 2.85E-013 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):  23.56
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  402.93 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.006E-018 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)         :   0.3786
   Biowin2 (Non-Linear Model)     :   0.0353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0622  (months      )
   Biowin4 (Primary Survey Model) :   3.5694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3170
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5552
 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):  3.8E-011 Pa (2.85E-013 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E+004 
       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 = 292.8184 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.300 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.322500 E-17 cm3/molecule-sec
      Half-Life =     0.181 Days (at 7E11 mol/cm3)
      Half-Life =      4.350 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    :  1.439E+004
      Log Koc:  4.158 

 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 = 0.824 (BCF = 6.663)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-018 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.108E+014  hours   (8.783E+012 days)
    Half-Life from Model Lake :   2.3E+015  hours   (9.581E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.000308        0.73         1000       
   Water     23.7            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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