ChemSpider 2D Image | MFCD01448275 | C19H17N3O2S2

MFCD01448275

  • Molecular FormulaC19H17N3O2S2
  • Average mass383.487 Da
  • Monoisotopic mass383.076202 Da
  • ChemSpider ID1471401

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

{[3-(4-Methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetonitril [German] [ACD/IUPAC Name]
{[3-(4-Methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetonitrile [ACD/IUPAC Name]
{[3-(4-Méthoxyphényl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothiéno[2,3-d]pyrimidin-2-yl]sulfanyl}acétonitrile [French] [ACD/IUPAC Name]
2-[[3,4,5,6,7,8-hexahydro-3-(4-methoxyphenyl)-4-oxo[1]benzothieno[2,3-d]pyrimidin-2-yl]thio]-acetonitrile
337349-54-9 [RN]
3-p-methoxyphenyl-5,6-tetramethylenothieno[2,3-d]pyrimidin-4-one-2-mercaptoethylcyanide
Acetonitrile, 2-[[3,4,5,6,7,8-hexahydro-3-(4-methoxyphenyl)-4-oxo[1]benzothieno[2,3-d]pyrimidin-2-yl]thio]- [ACD/Index Name]
MFCD01448275
Necrostatin-5
[3-(4-methoxy-phenyl)-4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl]-acetonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01258283 [DBID]
ChemDiv1_003052 [DBID]
EU-0071015 [DBID]
nchembio.83-comp3 [DBID]
ZINC02292188 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 640.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.5±3.0 kJ/mol
    Flash Point: 341.1±34.3 °C
    Index of Refraction: 1.724
    Molar Refractivity: 106.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 347.92
    ACD/KOC (pH 5.5): 2295.07
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 347.92
    ACD/KOC (pH 7.4): 2295.07
    Polar Surface Area: 119 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 59.6±7.0 dyne/cm
    Molar Volume: 268.5±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) =  4.57
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  576.56  (Adapted Stein & Brown method)
        Melting Pt (deg C):  248.36  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.12E-012  (Modified Grain method)
        Subcooled liquid VP: 3E-010 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):  0.2633
           log Kow used: 4.57 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.5928 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.53E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.146E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.57  (KowWin est)
      Log Kaw used:  -13.985  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.555
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3234
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0073  (months      )
       Biowin4 (Primary Survey Model) :   3.3748  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0245
       Biowin6 (MITI Non-Linear Model):   0.0070
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4727
     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):  4E-008 Pa (3E-010 mm Hg)
      Log Koa (Koawin est  ): 18.555
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  75 
           Octanol/air (Koa) model:  8.81E+005 
       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 =  36.8426 E-12 cm3/molecule-sec
          Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.484 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    :  8362
          Log Koc:  3.922 
    
     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 = 2.819 (BCF = 658.7)
           log Kow used: 4.57 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.532E+012  hours   (1.888E+011 days)
        Half-Life from Model Lake : 4.944E+013  hours   (2.06E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              59.66  percent
        Total biodegradation:        0.55  percent
        Total sludge adsorption:    59.11  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       5.47e-006       6.97         1000       
       Water     7.51            1.44e+003    1000       
       Soil      83.8            2.88e+003    1000       
       Sediment  8.72            1.3e+004     0          
         Persistence Time: 3.13e+003 hr
    
    
    
    
                        

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