ChemSpider 2D Image | 1-{3-[7-(2-Methyl-2-propanyl)-4-oxo-1,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]propanoyl}-4-piperidinecarboxamide | C23H32N4O3S

1-{3-[7-(2-Methyl-2-propanyl)-4-oxo-1,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]propanoyl}-4-piperidinecarboxamide

  • Molecular FormulaC23H32N4O3S
  • Average mass444.590 Da
  • Monoisotopic mass444.219513 Da
  • ChemSpider ID20386102

More details:

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

1-{3-[7-(2-Methyl-2-propanyl)-4-oxo-1,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]propanoyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-{3-[7-(2-Methyl-2-propanyl)-4-oxo-1,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]propanoyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
1-{3-[7-(2-Méthyl-2-propanyl)-4-oxo-1,4,5,6,7,8-hexahydro[1]benzothiéno[2,3-d]pyrimidin-2-yl]propanoyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[3-[7-(1,1-dimethylethyl)-3,4,5,6,7,8-hexahydro-4-oxo[1]benzothieno[2,3-d]pyrimidin-2-yl]-1-oxopropyl]- [ACD/Index Name]
1-(3-(7-(tert-butyl)-4-oxo-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)propanoyl)piperidine-4-carboxamide
1-[3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxamide
950415-34-6 [RN]

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: 1.693
Molar Refractivity: 120.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.72
ACD/KOC (pH 5.5): 586.21
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.78
ACD/KOC (pH 7.4): 586.92
Polar Surface Area: 133 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 314.6±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  761.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-018  (Modified Grain method)
    Subcooled liquid VP: 3.56E-015 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):  0.518
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  304.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.220E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -17.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0917
   Biowin2 (Non-Linear Model)     :   0.9852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6922  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0508
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1533
 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):  4.75E-013 Pa (3.56E-015 mm Hg)
  Log Koa (Koawin est  ): 21.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32E+006 
       Octanol/air (Koa) model:  3.95E+008 
   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 =  72.8029 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.763 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    :  1.612E+005
      Log Koc:  5.207 

 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 = 2.449 (BCF = 281.4)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.602E+015  hours   (2.751E+014 days)
    Half-Life from Model Lake : 7.202E+016  hours   (3.001E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.000221        3.53         1000       
   Water     3.98            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.16            3.89e+004    0          
     Persistence Time: 8.15e+003 hr

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