ChemSpider 2D Image | 3-(3-hydroxypropyl)-2-mercaptoquinazolin-4(3H)-one | C11H12N2O2S

3-(3-hydroxypropyl)-2-mercaptoquinazolin-4(3H)-one

  • Molecular FormulaC11H12N2O2S
  • Average mass236.290 Da
  • Monoisotopic mass236.061951 Da
  • ChemSpider ID1873540

More details:

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

16024-87-6 [RN]
3-(3-hydroxypropyl)-2-mercaptoquinazolin-4(3H)-one
3-(3-hydroxypropyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
3-(3-Hydroxypropyl)-2-sulfanylquinazolin-4(3H)-one
3-(3-Hydroxypropyl)-2-thioxo-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-(3-Hydroxypropyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
3-(3-Hydroxypropyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 2,3-dihydro-3-(3-hydroxypropyl)-2-thioxo- [ACD/Index Name]
4(3H)-quinazolinone, 3-(3-hydroxypropyl)-2-mercapto-
3-(3-hydroxypropyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03394959 [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: 427.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 212.4±29.3 °C
    Index of Refraction: 1.693
    Molar Refractivity: 64.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.53
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 3.55
    ACD/KOC (pH 5.5): 86.18
    ACD/LogD (pH 7.4): 1.03
    ACD/BCF (pH 7.4): 3.55
    ACD/KOC (pH 7.4): 86.17
    Polar Surface Area: 85 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 77.5±5.0 dyne/cm
    Molar Volume: 167.2±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-011  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  6476
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.839 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.133E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -11.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2141
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7285  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0471  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6047
   Biowin6 (MITI Non-Linear Model):   0.5620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4707
 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):  2.11E-007 Pa (1.58E-009 mm Hg)
  Log Koa (Koawin est  ): 12.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  0.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.1707 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.507E+010  hours   (1.045E+009 days)
    Half-Life from Model Lake : 2.735E+011  hours   (1.14E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000353        4            1000       
   Water     42.9            900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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