ChemSpider 2D Image | {[3-(4-Methoxyphenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acetonitrile | C17H13N3O2S

{[3-(4-Methoxyphenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acetonitrile

  • Molecular FormulaC17H13N3O2S
  • Average mass323.369 Da
  • Monoisotopic mass323.072845 Da
  • ChemSpider ID1503358

More details:

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

[3-(4-Methoxy-phenyl)-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl]-acetonitrile
{[3-(4-Methoxyphenyl)-4-oxo-3,4-dihydro-2-chinazolinyl]sulfanyl}acetonitril [German] [ACD/IUPAC Name]
{[3-(4-Methoxyphenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acetonitrile [ACD/IUPAC Name]
{[3-(4-Méthoxyphényl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acétonitrile [French] [ACD/IUPAC Name]
{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetonitrile
Acetonitrile, 2-[[3,4-dihydro-3-(4-methoxyphenyl)-4-oxo-2-quinazolinyl]thio]- [ACD/Index Name]
{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]thio}acetonitrile
2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile
2-{[3-(4-METHOXYPHENYL)-4-OXOQUINAZOLIN-2-YL]SULFANYL}ACETONITRILE
316358-07-3 [RN]

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

AJ-292/11720055 [DBID]
BAS 00718656 [DBID]
MLS000108142 [DBID]
SMR000104104 [DBID]
ZINC02361812 [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: 545.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 283.8±32.9 °C
    Index of Refraction: 1.656
    Molar Refractivity: 92.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.34
    ACD/KOC (pH 5.5): 446.53
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.34
    ACD/KOC (pH 7.4): 446.54
    Polar Surface Area: 91 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 52.5±7.0 dyne/cm
    Molar Volume: 250.4±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-011  (Modified Grain method)
    Subcooled liquid VP: 9.57E-009 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):  20.33
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.186 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.607E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -13.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2427
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2899  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5985  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2592
   Biowin6 (MITI Non-Linear Model):   0.0494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3708
 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):  1.28E-006 Pa (9.57E-009 mm Hg)
  Log Koa (Koawin est  ): 16.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35 
       Octanol/air (Koa) model:  7.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2819 E-12 cm3/molecule-sec
      Half-Life =     0.657 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1360
      Log Koc:  3.134 

 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 = 1.445 (BCF = 27.83)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.136E+012  hours   (8.898E+010 days)
    Half-Life from Model Lake :  2.33E+013  hours   (9.707E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       5.27e-007       15.8         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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