ChemSpider 2D Image | N-(3-Acetamidophenyl)-2-({1-[3-(4-morpholinyl)propyl]-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl}sulfanyl)acetamide | C24H31N5O4S

N-(3-Acetamidophenyl)-2-({1-[3-(4-morpholinyl)propyl]-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl}sulfanyl)acetamide

  • Molecular FormulaC24H31N5O4S
  • Average mass485.599 Da
  • Monoisotopic mass485.209686 Da
  • ChemSpider ID18440182

More details:

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

Acetamide, N-[3-(acetylamino)phenyl]-2-[[2,5,6,7-tetrahydro-1-[3-(4-morpholinyl)propyl]-2-oxo-1H-cyclopenta[d]pyrimidin-4-yl]thio]- [ACD/Index Name]
N-(3-Acetamidophenyl)-2-({1-[3-(4-morpholinyl)propyl]-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl}sulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(3-Acetamidophenyl)-2-({1-[3-(4-morpholinyl)propyl]-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl}sulfanyl)acetamide [ACD/IUPAC Name]
N-(3-Acétamidophényl)-2-({1-[3-(4-morpholinyl)propyl]-2-oxo-2,5,6,7-tétrahydro-1H-cyclopenta[d]pyrimidin-4-yl}sulfanyl)acétamide [French] [ACD/IUPAC Name]
898444-88-7 [RN]
N-(3-acetamidophenyl)-2-((1-(3-morpholinopropyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
N-(3-acetamidophenyl)-2-({1-[3-(morpholin-4-yl)propyl]-2-oxo-1H,2H,5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}sulfanyl)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: 1.670
Molar Refractivity: 131.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.66
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 8.89
ACD/KOC (pH 7.4): 144.03
Polar Surface Area: 129 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 57.0±7.0 dyne/cm
Molar Volume: 352.2±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  741.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-018  (Modified Grain method)
    Subcooled liquid VP: 1.27E-014 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):  75.06
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1570 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.367E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -24.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3840
   Biowin2 (Non-Linear Model)     :   0.0154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7542  (months      )
   Biowin4 (Primary Survey Model) :   3.2602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1936
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8292
 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):  1.69E-012 Pa (1.27E-014 mm Hg)
  Log Koa (Koawin est  ): 25.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+006 
       Octanol/air (Koa) model:  1.18E+013 
   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 = 313.3348 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.578 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  7.766E+004
      Log Koc:  4.890 

 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 = 0.266 (BCF = 1.846)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.426E+023  hours   (5.94E+021 days)
    Half-Life from Model Lake : 1.555E+024  hours   (6.48E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.69e-011       0.671        1000       
   Water     39.5            1.44e+003    1000       
   Soil      60.4            2.88e+003    1000       
   Sediment  0.0907          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

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