ChemSpider 2D Image | 3-Allyl-2-{[2-oxo-2-(1-piperidinyl)ethyl]sulfanyl}-4(3H)-quinazolinone | C18H21N3O2S

3-Allyl-2-{[2-oxo-2-(1-piperidinyl)ethyl]sulfanyl}-4(3H)-quinazolinone

  • Molecular FormulaC18H21N3O2S
  • Average mass343.443 Da
  • Monoisotopic mass343.135437 Da
  • ChemSpider ID672806

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

3-Allyl-2-{[2-oxo-2-(1-piperidinyl)ethyl]sulfanyl}-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-Allyl-2-{[2-oxo-2-(1-piperidinyl)ethyl]sulfanyl}-4(3H)-quinazolinone [ACD/IUPAC Name]
3-Allyl-2-{[2-oxo-2-(1-pipéridinyl)éthyl]sulfanyl}-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-Allyl-2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}quinazolin-4(3H)-one
4(3H)-Quinazolinone, 2-[[2-oxo-2-(1-piperidinyl)ethyl]thio]-3-(2-propen-1-yl)- [ACD/Index Name]
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazolin-4-one
2-(2-oxo-2-piperidylethylthio)-3-prop-2-enyl-3-hydroquinazolin-4-one
2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-3-(prop-2-en-1-yl)quinazolin-4(3H)-one
384358-91-2 [RN]
3-allyl-2-((2-oxo-2-(piperidin-1-yl)ethyl)thio)quinazolin-4(3H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00250010 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 537.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 278.9±32.9 °C
    Index of Refraction: 1.643
    Molar Refractivity: 98.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.17
    ACD/KOC (pH 5.5): 630.09
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.17
    ACD/KOC (pH 7.4): 630.09
    Polar Surface Area: 78 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 51.4±7.0 dyne/cm
    Molar Volume: 271.3±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-011  (Modified Grain method)
    Subcooled liquid VP: 9.14E-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):  29.07
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  841.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -12.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0043
   Biowin2 (Non-Linear Model)     :   0.9711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3318  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7631  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1926
   Biowin6 (MITI Non-Linear Model):   0.0470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4500
 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):  1.22E-006 Pa (9.14E-009 mm Hg)
  Log Koa (Koawin est  ): 15.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46 
       Octanol/air (Koa) model:  262 
   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 =  82.0717 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.564 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  2.177E+004
      Log Koc:  4.338 

 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 = 1.435 (BCF = 27.24)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.037E+010  hours   (3.349E+009 days)
    Half-Life from Model Lake : 8.768E+011  hours   (3.653E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       1.52e-005       2.75         1000       
   Water     14              900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.194           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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