ChemSpider 2D Image | N-(4-Butylphenyl)-2-{[3-(4-ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetamide | C26H29N3O3S2

N-(4-Butylphenyl)-2-{[3-(4-ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetamide

  • Molecular FormulaC26H29N3O3S2
  • Average mass495.657 Da
  • Monoisotopic mass495.165039 Da
  • ChemSpider ID1612786

More details:

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

Acetamide, N-(4-butylphenyl)-2-[[3-(4-ethoxyphenyl)-3,4,6,7-tetrahydro-4-oxothieno[3,2-d]pyrimidin-2-yl]thio]- [ACD/Index Name]
N-(4-Butylphenyl)-2-{[3-(4-ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(4-Butylphenyl)-2-{[3-(4-ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(4-Butylphényl)-2-{[3-(4-éthoxyphényl)-4-oxo-3,4,6,7-tétrahydrothiéno[3,2-d]pyrimidin-2-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
686772-50-9 [RN]
N-(4-butylphenyl)-2-((3-(4-ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
N-(4-butylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
N-(4-butylphenyl)-2-{[3-(4-ethoxyphenyl)-4-oxo-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.651
    Molar Refractivity: 140.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.53
    ACD/LogD (pH 5.5): 4.96
    ACD/BCF (pH 5.5): 3478.60
    ACD/KOC (pH 5.5): 11926.93
    ACD/LogD (pH 7.4): 4.96
    ACD/BCF (pH 7.4): 3478.67
    ACD/KOC (pH 7.4): 11927.18
    Polar Surface Area: 122 Å2
    Polarizability: 55.7±0.5 10-24cm3
    Surface Tension: 50.6±7.0 dyne/cm
    Molar Volume: 385.2±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  711.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-017  (Modified Grain method)
    Subcooled liquid VP: 8.39E-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):  0.009201
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0033313 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.650E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -15.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2269
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1608  (months      )
   Biowin4 (Primary Survey Model) :   3.8211  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0660
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6198
 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):  1.12E-011 Pa (8.39E-014 mm Hg)
  Log Koa (Koawin est  ): 20.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+005 
       Octanol/air (Koa) model:  1.6E+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 =  74.8618 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.715 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    :  1.882E+006
      Log Koc:  6.275 

 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 = 3.735 (BCF = 5434)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.035E+013  hours   (2.514E+012 days)
    Half-Life from Model Lake : 6.583E+014  hours   (2.743E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.00152         3            1000       
   Water     3.11            1.44e+003    1000       
   Soil      54.3            2.88e+003    1000       
   Sediment  42.5            1.3e+004     0          
     Persistence Time: 4.72e+003 hr

    Click to predict properties on the Chemicalize site


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