ChemSpider 2D Image | 1-[3-(Diethylamino)propyl]-4-{[2-(3,4-dihydro-1(2H)-quinolinyl)-2-oxoethyl]sulfanyl}-1,5,6,7-tetrahydro-2H-cyclopenta[d]pyrimidin-2-one | C25H34N4O2S

1-[3-(Diethylamino)propyl]-4-{[2-(3,4-dihydro-1(2H)-quinolinyl)-2-oxoethyl]sulfanyl}-1,5,6,7-tetrahydro-2H-cyclopenta[d]pyrimidin-2-one

  • Molecular FormulaC25H34N4O2S
  • Average mass454.628 Da
  • Monoisotopic mass454.240234 Da
  • ChemSpider ID18440362

More details:

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

1-[3-(Diethylamino)propyl]-4-{[2-(3,4-dihydro-1(2H)-chinolinyl)-2-oxoethyl]sulfanyl}-1,5,6,7-tetrahydro-2H-cyclopenta[d]pyrimidin-2-on [German] [ACD/IUPAC Name]
1-[3-(Diéthylamino)propyl]-4-{[2-(3,4-dihydro-1(2H)-quinoléinyl)-2-oxoéthyl]sulfanyl}-1,5,6,7-tétrahydro-2H-cyclopenta[d]pyrimidin-2-one [French] [ACD/IUPAC Name]
1-[3-(Diethylamino)propyl]-4-{[2-(3,4-dihydro-1(2H)-quinolinyl)-2-oxoethyl]sulfanyl}-1,5,6,7-tetrahydro-2H-cyclopenta[d]pyrimidin-2-one [ACD/IUPAC Name]
2H-Cyclopenta[d]pyrimidin-2-one, 1-[3-(diethylamino)propyl]-4-[[2-(3,4-dihydro-1(2H)-quinolinyl)-2-oxoethyl]thio]-1,5,6,7-tetrahydro- [ACD/Index Name]
1-(3-(diethylamino)propyl)-4-((2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl)thio)-6,7-dihydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
1-[3-(diethylamino)propyl]-4-{[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]sulfanyl}-1H,2H,5H,6H,7H-cyclopenta[d]pyrimidin-2-one
898460-47-4 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 651.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 347.8±34.3 °C
Index of Refraction: 1.641
Molar Refractivity: 131.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.84
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 2.08
ACD/KOC (pH 7.4): 10.31
Polar Surface Area: 82 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 365.1±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-013  (Modified Grain method)
    Subcooled liquid VP: 9.27E-011 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):  0.3142
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.021 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.102E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -14.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5907
   Biowin2 (Non-Linear Model)     :   0.0830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8106  (months      )
   Biowin4 (Primary Survey Model) :   3.0407  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2255
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9134
 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-008 Pa (9.27E-011 mm Hg)
  Log Koa (Koawin est  ): 19.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  243 
       Octanol/air (Koa) model:  4.16E+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 = 199.4522 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.644 Hrs
   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    :  2.383E+006
      Log Koc:  6.377 

 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 = 2.588 (BCF = 387.3)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.641E+013  hours   (1.934E+012 days)
    Half-Life from Model Lake : 5.063E+014  hours   (2.109E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       2.06e-006       0.956        1000       
   Water     8.11            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.66            1.3e+004     0          
     Persistence Time: 3e+003 hr

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