ChemSpider 2D Image | N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide | C19H22N6OS

N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

  • Molecular FormulaC19H22N6OS
  • Average mass382.483 Da
  • Monoisotopic mass382.157593 Da
  • ChemSpider ID4967443

More details:

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

1-Piperazineacetamide, N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-4-(2-pyrimidinyl)- [ACD/Index Name]
N-(3-Cyan-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-(3-Cyano-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)-2-[4-(2-pyrimidinyl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
MFCD05071328
N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))-2-(4-pyrimidin-2-ylpiperazinyl)acetamide
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-(4-pyrimidin-2-yl-piperazin-1-yl)-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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.668
    Molar Refractivity: 103.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 44.33
    ACD/KOC (pH 5.5): 482.66
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.43
    ACD/KOC (pH 7.4): 646.99
    Polar Surface Area: 113 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 78.0±5.0 dyne/cm
    Molar Volume: 277.7±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-013  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  4.727
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.068E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -13.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7814
   Biowin2 (Non-Linear Model)     :   0.8349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5580  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7231  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3161
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1055
 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):  1.97E-008 Pa (1.48E-010 mm Hg)
  Log Koa (Koawin est  ): 16.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  152 
       Octanol/air (Koa) model:  1.95E+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 = 170.1012 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.755 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    :  5856
      Log Koc:  3.768 

 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 = 1.693 (BCF = 49.37)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.884E+012  hours   (1.202E+011 days)
    Half-Life from Model Lake : 3.146E+013  hours   (1.311E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       8.21e-006       1.51         1000       
   Water     6.2             4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  0.232           3.89e+004    0          
     Persistence Time: 6.8e+003 hr

    Click to predict properties on the Chemicalize site


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