ChemSpider 2D Image | 2-(1-Piperidinylmethyl)-6,7,8,9-tetrahydro-5H-[1]benzothieno[2,3-d][1,3]thiazolo[3,2-a]pyrimidin-5-one | C18H21N3OS2

2-(1-Piperidinylmethyl)-6,7,8,9-tetrahydro-5H-[1]benzothieno[2,3-d][1,3]thiazolo[3,2-a]pyrimidin-5-one

  • Molecular FormulaC18H21N3OS2
  • Average mass359.509 Da
  • Monoisotopic mass359.112610 Da
  • ChemSpider ID1538799

More details:

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

2-(1-Piperidinylmethyl)-6,7,8,9-tetrahydro-5H-[1]benzothieno[2,3-d][1,3]thiazolo[3,2-a]pyrimidin-5-on [German] [ACD/IUPAC Name]
2-(1-Piperidinylmethyl)-6,7,8,9-tetrahydro-5H-[1]benzothieno[2,3-d][1,3]thiazolo[3,2-a]pyrimidin-5-one [ACD/IUPAC Name]
2-(1-Pipéridinylméthyl)-6,7,8,9-tétrahydro-5H-[1]benzothiéno[2,3-d][1,3]thiazolo[3,2-a]pyrimidin-5-one [French] [ACD/IUPAC Name]
2-(piperidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1]benzothieno[2,3-d][1,3]thiazolo[3,2-a]pyrimidin-5-one
5H-[1]Benzothieno[2,3-d]thiazolo[3,2-a]pyrimidin-5-one, 6,7,8,9-tetrahydro-2-(1-piperidinylmethyl)- [ACD/Index Name]
2-(piperidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[4,5]thieno[2,3-d]thiazolo[3,2-a]pyrimidin-5-one
2-(piperidylmethyl)-4,6,7,8,9-pentahydrobenzo[b]thiopheno[2,3-d]1,3-thiazolino[3,2-a]pyrimidin-5-one
54249-31-9 [RN]

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

MLS000535473 [DBID]
SMR000142909 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 568.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.3±32.9 °C
    Index of Refraction: 1.810
    Molar Refractivity: 100.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 0.81
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.11
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 14.06
    ACD/KOC (pH 7.4): 90.11
    Polar Surface Area: 89 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 68.3±7.0 dyne/cm
    Molar Volume: 232.4±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-011  (Modified Grain method)
    Subcooled liquid VP: 9.31E-009 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):  9.006
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  319.77 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 :   6.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.903E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -12.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6906
   Biowin2 (Non-Linear Model)     :   0.3837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9460  (months      )
   Biowin4 (Primary Survey Model) :   3.1094  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2333
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9378
 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):  1.24E-006 Pa (9.31E-009 mm Hg)
  Log Koa (Koawin est  ): 15.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42 
       Octanol/air (Koa) model:  1.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.8130 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.706 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.183E+005
      Log Koc:  5.073 

 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 = 1.807 (BCF = 64.05)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.616E+011  hours   (6.733E+009 days)
    Half-Life from Model Lake : 1.763E+012  hours   (7.345E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       4.73e-006       1.33         1000       
   Water     9.75            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.459           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement