ChemSpider 2D Image | N-(3-Chloro-4-fluorophenyl)-1-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)carbonyl]-4-piperidinecarboxamide | C20H18ClFN4O3S

N-(3-Chloro-4-fluorophenyl)-1-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)carbonyl]-4-piperidinecarboxamide

  • Molecular FormulaC20H18ClFN4O3S
  • Average mass448.898 Da
  • Monoisotopic mass448.077209 Da
  • ChemSpider ID13159794

More details:

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

4-Piperidinecarboxamide, N-(3-chloro-4-fluorophenyl)-1-[(3,4-dihydro-5-methyl-4-oxothieno[2,3-d]pyrimidin-6-yl)carbonyl]- [ACD/Index Name]
N-(3-Chlor-4-fluorphenyl)-1-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)carbonyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-fluorophenyl)-1-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)carbonyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
N-(3-Chloro-4-fluorophényl)-1-[(5-méthyl-4-oxo-3,4-dihydrothiéno[2,3-d]pyrimidin-6-yl)carbonyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-(3-chloro-4-fluorophenyl)-1-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)carbonyl]piperidine-4-carboxamide

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

Density: 1.6±0.1 g/cm3
Boiling Point: 785.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.3±3.0 kJ/mol
Flash Point: 428.8±32.9 °C
Index of Refraction: 1.725
Molar Refractivity: 112.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.17
ACD/KOC (pH 5.5): 506.78
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.16
ACD/KOC (pH 7.4): 506.66
Polar Surface Area: 119 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 60.4±7.0 dyne/cm
Molar Volume: 282.9±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  748.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-018  (Modified Grain method)
    Subcooled liquid VP: 8.03E-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):  41.81
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  809.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.149E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -18.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1714
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4288  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0530
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2146
 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):  1.07E-012 Pa (8.03E-015 mm Hg)
  Log Koa (Koawin est  ): 18.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E+006 
       Octanol/air (Koa) model:  1.91E+006 
   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 =  52.1206 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.463 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    :  1.615E+004
      Log Koc:  4.208 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.073E+017  hours   (8.639E+015 days)
    Half-Life from Model Lake : 2.262E+018  hours   (9.424E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.6e-005        4.92         1000       
   Water     52.5            4.32e+003    1000       
   Soil      47.4            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.55e+003 hr

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