ChemSpider 2D Image | 2-[(6-Chloro-2-phenyl-4-quinazolinyl)sulfanyl]-N-(4-methylphenyl)acetamide | C23H18ClN3OS

2-[(6-Chloro-2-phenyl-4-quinazolinyl)sulfanyl]-N-(4-methylphenyl)acetamide

  • Molecular FormulaC23H18ClN3OS
  • Average mass419.927 Da
  • Monoisotopic mass419.085907 Da
  • ChemSpider ID1375351

More details:

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

2-[(6-Chlor-2-phenyl-4-chinazolinyl)sulfanyl]-N-(4-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(6-Chloro-2-phenyl-4-quinazolinyl)sulfanyl]-N-(4-methylphenyl)acetamide [ACD/IUPAC Name]
2-[(6-Chloro-2-phényl-4-quinazolinyl)sulfanyl]-N-(4-méthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(6-chloro-2-phenyl-4-quinazolinyl)thio]-N-(4-methylphenyl)- [ACD/Index Name]
2-(6-chloro-2-phenylquinazolin-4-yl)sulfanyl-N-(4-methylphenyl)acetamide
2-(6-Chloro-2-phenyl-quinazolin-4-ylsulfanyl)-N-p-tolyl-acetamide
2-[(6-CHLORO-2-PHENYLQUINAZOLIN-4-YL)SULFANYL]-N-(4-METHYLPHENYL)ACETAMIDE
332873-55-9 [RN]
AC1LWP8S
AGN-PC-0K8PE8
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40750996 [DBID]
BAS 01940466 [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: 573.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 300.8±30.1 °C
    Index of Refraction: 1.711
    Molar Refractivity: 119.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.44
    ACD/LogD (pH 5.5): 5.17
    ACD/BCF (pH 5.5): 5006.73
    ACD/KOC (pH 5.5): 15478.50
    ACD/LogD (pH 7.4): 5.17
    ACD/BCF (pH 7.4): 5006.90
    ACD/KOC (pH 7.4): 15479.04
    Polar Surface Area: 80 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 70.3±5.0 dyne/cm
    Molar Volume: 306.3±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-014  (Modified Grain method)
    Subcooled liquid VP: 9.67E-012 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):  0.05686
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051307 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.652E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -13.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7581
   Biowin2 (Non-Linear Model)     :   0.5244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9575  (months      )
   Biowin4 (Primary Survey Model) :   3.2183  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2149
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4068
 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):  1.29E-009 Pa (9.67E-012 mm Hg)
  Log Koa (Koawin est  ): 18.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E+003 
       Octanol/air (Koa) model:  8.67E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2174 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.606E+005
      Log Koc:  5.557 

 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 = 3.454 (BCF = 2845)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.058E+011  hours   (2.941E+010 days)
    Half-Life from Model Lake : 7.699E+012  hours   (3.208E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.001           9.79         1000       
   Water     4.52            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  31.3            1.3e+004     0          
     Persistence Time: 4.08e+003 hr

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