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ChemSpider 2D Image | 2-mercapto-3-(2-methoxybenzyl)quinazolin-4(3H)-one | C16H14N2O2S

2-mercapto-3-(2-methoxybenzyl)quinazolin-4(3H)-one

  • Molecular FormulaC16H14N2O2S
  • Average mass298.360 Da
  • Monoisotopic mass298.077606 Da
  • ChemSpider ID756504

More details:

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

2-mercapto-3-(2-methoxybenzyl)quinazolin-4(3H)-one
3-(2-Methoxybenzyl)-2-thioxo-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-(2-Methoxybenzyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
3-(2-Méthoxybenzyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
343618-27-9 [RN]
4(1H)-Quinazolinone, 2,3-dihydro-3-[(2-methoxyphenyl)methyl]-2-thioxo- [ACD/Index Name]
4(3H)-quinazolinone, 2-mercapto-3-[(2-methoxyphenyl)methyl]-
[343618-27-9] [RN]
2,?3-?dihydro-?3-?[(2-?methoxyphenyl)?methyl]?-?2-?thioxo-4(1H)?-?Quinazolinone
2-Mercapto-3-(2-methoxy-benzyl)-3H-quinazolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00424919 [DBID]
ZINC03261519 [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: 465.3±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.2±29.3 °C
    Index of Refraction: 1.699
    Molar Refractivity: 84.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 83.62
    ACD/KOC (pH 5.5): 827.21
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 83.61
    ACD/KOC (pH 7.4): 827.06
    Polar Surface Area: 74 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 69.5±5.0 dyne/cm
    Molar Volume: 218.7±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-010  (Modified Grain method)
    Subcooled liquid VP: 1.48E-008 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):  33.19
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.549E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -9.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1577
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3733  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9053  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2835
   Biowin6 (MITI Non-Linear Model):   0.1055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9720
 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):  1.97E-006 Pa (1.48E-008 mm Hg)
  Log Koa (Koawin est  ): 12.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52 
       Octanol/air (Koa) model:  2.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.7443 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  159.9
      Log Koc:  2.204 

 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 = 1.624 (BCF = 42.08)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.802E+008  hours   (1.584E+007 days)
    Half-Life from Model Lake : 4.148E+009  hours   (1.728E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.00174         3.03         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.306           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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