ChemSpider 2D Image | 2-Mercapto-3-propyl-3H-quinazolin-4-one | C11H12N2OS

2-Mercapto-3-propyl-3H-quinazolin-4-one

  • Molecular FormulaC11H12N2OS
  • Average mass220.291 Da
  • Monoisotopic mass220.067032 Da
  • ChemSpider ID846550

More details:






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

1,2-DIHYDRO-3-PROPYL-2-THIOXO-4(3H)-QUINAZOLINONE
2-Mercapto-3-propyl-3H-quinazolin-4-one
3-propyl-2-sulfanylquinazolin-4(3H)-one
3-Propyl-2-thioxo-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-Propyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
3-Propyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 2,3-dihydro-3-propyl-2-thioxo- [ACD/Index Name]
4(3H)-quinazolinone, 2-mercapto-3-propyl-
63586-34-5 [RN]
MFCD00087299 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC150547 [DBID]
ZINC00410232 [DBID]
ZINC00619137 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 349.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 165.3±23.2 °C
Index of Refraction: 1.660
Molar Refractivity: 62.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 17.02
ACD/KOC (pH 5.5): 264.74
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.02
ACD/KOC (pH 7.4): 264.71
Polar Surface Area: 64 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 169.7±5.0 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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-008  (Modified Grain method)
    Subcooled liquid VP: 1.93E-006 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):  443
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.82E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.324E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -7.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0630
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9408  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4421
   Biowin6 (MITI Non-Linear Model):   0.3311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7090
 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):  0.000257 Pa (1.93E-006 mm Hg)
  Log Koa (Koawin est  ): 9.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  0.000991 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.296 
       Mackay model           :  0.483 
       Octanol/air (Koa) model:  0.0734 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9129 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.61
      Log Koc:  1.270 

 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 = 1.003 (BCF = 10.07)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.849E+005  hours   (3.687E+004 days)
    Half-Life from Model Lake : 9.654E+006  hours   (4.022E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.0128          4.28         1000       
   Water     20              900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.46e+003 hr




                    

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