ChemSpider 2D Image | 2-[(4-Oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide | C26H25N3O2S2

2-[(4-Oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide

  • Molecular FormulaC26H25N3O2S2
  • Average mass475.626 Da
  • Monoisotopic mass475.138824 Da
  • ChemSpider ID893629

More details:

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

2-[(4-Oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamid [German] [ACD/IUPAC Name]
2-[(4-Oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide [ACD/IUPAC Name]
2-[(4-Oxo-3-phényl-3,4,5,6,7,8-hexahydro[1]benzothiéno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phényléthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(3,4,5,6,7,8-hexahydro-4-oxo-3-phenyl[1]benzothieno[2,3-d]pyrimidin-2-yl)thio]-N-(2-phenylethyl)- [ACD/Index Name]
2-(4-oxo-3-phenyl(3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-2-ylthio))-N-(2-phenylethyl)acetamide
2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)thio]-N-(2-phenylethyl)acetamide
2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
362593-83-7 [RN]
AC1LKB3C
AC1Q5HOU
More...

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

AG-205/33649042 [DBID]
BAS 00537232 [DBID]
BIM-0013946.P001 [DBID]
CBMicro_013821 [DBID]
ZINC00711957 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.707
    Molar Refractivity: 137.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.67
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 3336.89
    ACD/KOC (pH 5.5): 11577.17
    ACD/LogD (pH 7.4): 4.94
    ACD/BCF (pH 7.4): 3336.89
    ACD/KOC (pH 7.4): 11577.18
    Polar Surface Area: 115 Å2
    Polarizability: 54.3±0.5 10-24cm3
    Surface Tension: 57.3±7.0 dyne/cm
    Molar Volume: 352.0±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-017  (Modified Grain method)
    Subcooled liquid VP: 9.03E-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):  0.005884
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.999E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -13.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3616
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8591  (months      )
   Biowin4 (Primary Survey Model) :   3.3766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3962
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3710
 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):  1.2E-011 Pa (9.03E-014 mm Hg)
  Log Koa (Koawin est  ): 19.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E+005 
       Octanol/air (Koa) model:  1.42E+007 
   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 =  57.4641 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.234 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    :  1.594E+006
      Log Koc:  6.202 

 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 = 4.025 (BCF = 1.06e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.183E+012  hours   (9.095E+010 days)
    Half-Life from Model Lake : 2.381E+013  hours   (9.921E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.0189          4.47         1000       
   Water     2.29            1.44e+003    1000       
   Soil      43.5            2.88e+003    1000       
   Sediment  54.2            1.3e+004     0          
     Persistence Time: 4.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement