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Search term: MF = 'C_{12}H_{11}IN_{2}OS'
ChemSpider 2D Image | 3-Allyl-6-iodo-2-(methylsulfanyl)-4(3H)-quinazolinone | C12H11IN2OS

3-Allyl-6-iodo-2-(methylsulfanyl)-4(3H)-quinazolinone

  • Molecular FormulaC12H11IN2OS
  • Average mass358.198 Da
  • Monoisotopic mass357.963654 Da
  • ChemSpider ID1430832

More details:

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

3-Allyl-6-iod-2-(methylsulfanyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-Allyl-6-iodo-2-(methylsulfanyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
3-Allyl-6-iodo-2-(méthylsulfanyl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 6-iodo-2-(methylthio)-3-(2-propen-1-yl)- [ACD/Index Name]
3-Allyl-6-iodo-2-(methylsulfanyl)quinazolin-4(3H)-one
49782-41-4 [RN]
6-iodo-2-(methylsulfanyl)-3-(prop-2-en-1-yl)quinazolin-4(3H)-one
6-iodo-2-methylsulfanyl-3-prop-2-enylquinazolin-4-one

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

ZINC02206131 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 456.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.7±31.5 °C
    Index of Refraction: 1.687
    Molar Refractivity: 80.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 130.08
    ACD/KOC (pH 5.5): 1134.93
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 130.08
    ACD/KOC (pH 7.4): 1134.93
    Polar Surface Area: 58 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 50.4±7.0 dyne/cm
    Molar Volume: 212.0±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-008  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  6.145
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.666 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.879E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -10.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7872
   Biowin2 (Non-Linear Model)     :   0.6488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3534  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1399
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2265
 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):  0.000144 Pa (1.08E-006 mm Hg)
  Log Koa (Koawin est  ): 13.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  9.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.429 
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.2714 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.280 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.488400 E-17 cm3/molecule-sec
      Half-Life =     0.770 Days (at 7E11 mol/cm3)
      Half-Life =     18.479 Hrs
   Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4898
      Log Koc:  3.690 

 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 = 1.963 (BCF = 91.91)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.055E+008  hours   (2.523E+007 days)
    Half-Life from Model Lake : 6.606E+009  hours   (2.752E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       2.73e-005       2.25         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.769           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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