ChemSpider 2D Image | N-(6-Benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-[(4-methyl-2-pyrimidinyl)sulfanyl]acetamide | C22H21N5OS2

N-(6-Benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-[(4-methyl-2-pyrimidinyl)sulfanyl]acetamide

  • Molecular FormulaC22H21N5OS2
  • Average mass435.565 Da
  • Monoisotopic mass435.118744 Da
  • ChemSpider ID1528515

More details:

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

Acetamide, N-[3-cyano-4,5,6,7-tetrahydro-6-(phenylmethyl)thieno[2,3-c]pyridin-2-yl]-2-[(4-methyl-2-pyrimidinyl)thio]- [ACD/Index Name]
N-(6-Benzyl-3-cyan-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-[(4-methyl-2-pyrimidinyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(6-Benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-[(4-methyl-2-pyrimidinyl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(6-Benzyl-3-cyano-4,5,6,7-tétrahydrothiéno[2,3-c]pyridin-2-yl)-2-[(4-méthyl-2-pyrimidinyl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
848732-47-8 [RN]
N-(6-Benzyl-3-cyano-4,5,6,7-tetrahydro-thieno[2,3-c]pyridin-2-yl)-2-(4-methyl-pyrimidin-2-ylsulfanyl)-acetamide
N-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-[(4-methylpyrimidin-2-yl)sulfanyl]acetamide
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
N-[3-cyano-6-benzyl(4,5,6,7-tetrahydrothiopheno[2,3-c]pyridin-2-yl)]-2-(4-methylpyrimidin-2-ylthio)acetamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 675.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.2±3.0 kJ/mol
    Flash Point: 362.3±31.5 °C
    Index of Refraction: 1.694
    Molar Refractivity: 120.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 59.60
    ACD/KOC (pH 5.5): 462.20
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 191.32
    ACD/KOC (pH 7.4): 1483.66
    Polar Surface Area: 135 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 78.1±5.0 dyne/cm
    Molar Volume: 313.8±5.0 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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-015  (Modified Grain method)
    Subcooled liquid VP: 2.59E-012 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):  41.24
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18072 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.725E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -15.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0348
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7924  (months      )
   Biowin4 (Primary Survey Model) :   3.0079  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3183
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9696
 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):  3.45E-010 Pa (2.59E-012 mm Hg)
  Log Koa (Koawin est  ): 17.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E+003 
       Octanol/air (Koa) model:  5.19E+004 
   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 = 219.1973 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.402500 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.715 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    :  1.674E+005
      Log Koc:  5.224 

 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 = 0.548 (BCF = 3.529)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.53E+014  hours   (1.054E+013 days)
    Half-Life from Model Lake :  2.76E+015  hours   (1.15E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.97e-005       0.89         1000       
   Water     31.9            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


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