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Search term: MF = 'C_{18}H_{15}N_{3}O_{2}S'
ChemSpider 2D Image | 4(3H)-quinazolinone, 2-[[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]thio]- | C18H15N3O2S

4(3H)-quinazolinone, 2-[[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]thio]-

  • Molecular FormulaC18H15N3O2S
  • Average mass337.396 Da
  • Monoisotopic mass337.088501 Da
  • ChemSpider ID847506

More details:

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

2-{[2-(2,3-Dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-{[2-(2,3-Dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4(1H)-quinazolinone [ACD/IUPAC Name]
2-{[2-(2,3-Dihydro-1H-indol-1-yl)-2-oxoéthyl]sulfanyl}-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 2-[[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]thio]- [ACD/Index Name]
4(3H)-quinazolinone, 2-[[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]thio]-
2-(2-indolinyl-2-oxoethylthio)-3-hydroquinazolin-4-one
2-[2-(2,3-Dihydro-indol-1-yl)-2-oxo-ethylsulfanyl]-3H-quinazolin-4-one
2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}quinazolin-4(3H)-one
2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]thio}-4(3H)-quinazolinone

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

BAS 07062564 [DBID]
ZINC00620696 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 612.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.4±34.3 °C
Index of Refraction: 1.731
Molar Refractivity: 94.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.35
ACD/KOC (pH 5.5): 775.04
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.35
ACD/KOC (pH 7.4): 775.07
Polar Surface Area: 87 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 61.3±7.0 dyne/cm
Molar Volume: 237.6±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-014  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  106.1
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.418 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.879E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -12.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6180
   Biowin2 (Non-Linear Model)     :   0.3963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1896  (months      )
   Biowin4 (Primary Survey Model) :   3.3895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2435
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9889
 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):  5.19E-009 Pa (3.89E-011 mm Hg)
  Log Koa (Koawin est  ): 14.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  578 
       Octanol/air (Koa) model:  168 
   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 =  64.9275 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.977 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    :  1.044E+005
      Log Koc:  5.019 

 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 = 0.961 (BCF = 9.139)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.084E+011  hours   (8.684E+009 days)
    Half-Life from Model Lake : 2.274E+012  hours   (9.474E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       0.00142         3.95         1000       
   Water     20              1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  0.0973          1.3e+004     0          
     Persistence Time: 2.04e+003 hr

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