ChemSpider 2D Image | CHEMBRDG-BB 5727906 | C14H16N2OS

CHEMBRDG-BB 5727906

  • Molecular FormulaC14H16N2OS
  • Average mass260.355 Da
  • Monoisotopic mass260.098328 Da
  • ChemSpider ID692170

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

3-(Cyclopentylmethyl)-2-mercaptoquinazolin-4(3H)-one
3-(cyclopentylmethyl)-2-sulfanylquinazolin-4(3H)-one
3-(Cyclopentylmethyl)-2-thioxo-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-(Cyclopentylmethyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
3-(Cyclopentylméthyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
331971-80-3 [RN]
4(1H)-Quinazolinone, 3-(cyclopentylmethyl)-2,3-dihydro-2-thioxo- [ACD/Index Name]
4(3H)-Quinazolinone, 3-(cyclopentylmethyl)-2-mercapto-
CHEMBRDG-BB 5727906
3-(cyclopentylmethyl)-2-mercapto-4(3H)-quinazolinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/11720012 [DBID]
BAS 00718586 [DBID]
ZINC00292405 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 406.5±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.8±3.0 kJ/mol
    Flash Point: 199.6±24.0 °C
    Index of Refraction: 1.665
    Molar Refractivity: 74.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 93.99
    ACD/KOC (pH 5.5): 899.41
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 93.98
    ACD/KOC (pH 7.4): 899.28
    Polar Surface Area: 64 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 64.3±5.0 dyne/cm
    Molar Volume: 200.5±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-009  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  21.27
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.331E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -7.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0439
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5154  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8830  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3645
   Biowin6 (MITI Non-Linear Model):   0.1836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0960
 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):  2.79E-005 Pa (2.09E-007 mm Hg)
  Log Koa (Koawin est  ): 10.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.0188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.795 
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  0.601 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5246 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.846 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.3
      Log Koc:  2.077 

 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 = 1.994 (BCF = 98.72)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.354E+005  hours   (3.897E+004 days)
    Half-Life from Model Lake :  1.02E+007  hours   (4.252E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.036           3.98         1000       
   Water     13              900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.94            8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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