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Search term: MF = 'C_{9}H_{12}N_{2}OS'
ChemSpider 2D Image | 2-(methylthio)-5,6,7,8-tetrahydroquinazolin-4(3H)-one | C9H12N2OS

2-(methylthio)-5,6,7,8-tetrahydroquinazolin-4(3H)-one

  • Molecular FormulaC9H12N2OS
  • Average mass196.269 Da
  • Monoisotopic mass196.067032 Da
  • ChemSpider ID1221544

More details:

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

2-(Methylsulfanyl)-5,6,7,8-tetrahydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-(Methylsulfanyl)-5,6,7,8-tetrahydro-4(1H)-quinazolinone [ACD/IUPAC Name]
2-(Méthylsulfanyl)-5,6,7,8-tétrahydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-(methylthio)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
34170-21-3 [RN]
4(3H)-Quinazolinone, 5,6,7,8-tetrahydro-2-(methylthio)- [ACD/Index Name]
[34170-21-3] [RN]
2-(methylsulfanyl)-1,4,5,6,7,8-hexahydroquinazolin-4-one
2-(methylsulfanyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
2-(methylsulfanyl)-5,6,7,8-tetrahydro-1H-quinazolin-4-one
More...

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

MLS000544856 [DBID]
SMR000126613 [DBID]
ZINC04023717 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.685
    Molar Refractivity: 53.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 9.65
    ACD/KOC (pH 5.5): 176.39
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 9.54
    ACD/KOC (pH 7.4): 174.25
    Polar Surface Area: 67 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 52.8±7.0 dyne/cm
    Molar Volume: 140.7±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-008  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  3755
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.615E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -9.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6541
   Biowin2 (Non-Linear Model)     :   0.5552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7654  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2076
   Biowin6 (MITI Non-Linear Model):   0.1020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2765
 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):  0.000268 Pa (2.01E-006 mm Hg)
  Log Koa (Koawin est  ): 10.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  0.00925 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.288 
       Mackay model           :  0.472 
       Octanol/air (Koa) model:  0.425 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.8845 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.938 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.38 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3568
      Log Koc:  3.552 

 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 = 0.279 (BCF = 1.899)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.779E+007  hours   (2.825E+006 days)
    Half-Life from Model Lake : 7.395E+008  hours   (3.081E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000393        0.266        1000       
   Water     32              360          1000       
   Soil      67.9            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 625 hr

    Click to predict properties on the Chemicalize site


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