ChemSpider 2D Image | 6-chloro-3-isobutyl-2-mercaptoquinazolin-4(3H)-one | C12H13ClN2OS

6-chloro-3-isobutyl-2-mercaptoquinazolin-4(3H)-one

  • Molecular FormulaC12H13ClN2OS
  • Average mass268.762 Da
  • Monoisotopic mass268.043701 Da
  • ChemSpider ID1830407

More details:

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

4(1H)-Quinazolinone, 6-chloro-2,3-dihydro-3-(2-methylpropyl)-2-thioxo- [ACD/Index Name]
4(3H)-quinazolinone, 6-chloro-2-mercapto-3-(2-methylpropyl)-
6-Chlor-3-isobutyl-2-thioxo-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
6-chloro-3-(2-methylpropyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
6-chloro-3-isobutyl-2-mercaptoquinazolin-4(3H)-one
6-Chloro-3-isobutyl-2-sulfanylquinazolin-4(3H)-one
6-Chloro-3-isobutyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
6-Chloro-3-isobutyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
733030-59-6 [RN]
6-Chloro-3-isobutyl-2-thioxo-2,3-dihydro-1H-quinazolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03335939 [DBID]
ZINC06459380 [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: 396.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.8±28.4 °C
Index of Refraction: 1.649
Molar Refractivity: 72.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 98.92
ACD/KOC (pH 5.5): 932.92
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 98.87
ACD/KOC (pH 7.4): 932.44
Polar Surface Area: 64 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 197.7±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-008  (Modified Grain method)
    Subcooled liquid VP: 7.09E-007 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):  84.67
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.534 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 :   1.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.098E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -7.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9285
   Biowin2 (Non-Linear Model)     :   0.9383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7702  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1851
   Biowin6 (MITI Non-Linear Model):   0.0254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8339
 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):  9.45E-005 Pa (7.09E-007 mm Hg)
  Log Koa (Koawin est  ): 10.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0317 
       Octanol/air (Koa) model:  0.00273 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.534 
       Mackay model           :  0.717 
       Octanol/air (Koa) model:  0.179 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.9484 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.980 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.626 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  311.1
      Log Koc:  2.493 

 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 = 1.411 (BCF = 25.75)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.933E+005  hours   (3.305E+004 days)
    Half-Life from Model Lake : 8.654E+006  hours   (3.606E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.019           1.92         1000       
   Water     15.6            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.203           8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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