ChemSpider 2D Image | N-(3-Chloro-2-methylphenyl)-2-((2-phenylquinazolin-4-yl)thio)acetamide | C23H18ClN3OS

N-(3-Chloro-2-methylphenyl)-2-((2-phenylquinazolin-4-yl)thio)acetamide

  • Molecular FormulaC23H18ClN3OS
  • Average mass419.927 Da
  • Monoisotopic mass419.085907 Da
  • ChemSpider ID2386841

More details:

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

332914-46-2 [RN]
Acetamide, N-(3-chloro-2-methylphenyl)-2-[(2-phenyl-4-quinazolinyl)thio]- [ACD/Index Name]
N-(3-Chlor-2-methylphenyl)-2-[(2-phenyl-4-chinazolinyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(3-Chloro-2-methylphenyl)-2-((2-phenylquinazolin-4-yl)thio)acetamide
N-(3-Chloro-2-methylphenyl)-2-[(2-phenyl-4-quinazolinyl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(3-Chloro-2-méthylphényl)-2-[(2-phényl-4-quinazolinyl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
AC1MJA1L
AGN-PC-0KPOKH
AKOS000585127
IMWREHPEZAEZDA-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40750191 [DBID]
BAS 01842762 [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: 558.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 291.3±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: 5.57
    ACD/LogD (pH 5.5): 5.31
    ACD/BCF (pH 5.5): 6421.29
    ACD/KOC (pH 5.5): 18496.25
    ACD/LogD (pH 7.4): 5.31
    ACD/BCF (pH 7.4): 6421.35
    ACD/KOC (pH 7.4): 18496.41
    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) =  4.83

 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):  0.1722
       log Kow used: 4.83 (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]:  5.455E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -13.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.988
      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  ): 17.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E+003 
       Octanol/air (Koa) model:  2.39E+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 =  24.1281 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.320 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    :  3.758E+005
      Log Koc:  5.575 

 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 = 3.020 (BCF = 1048)
       log Kow used: 4.83 (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:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.00123         10.6         1000       
   Water     6.79            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  14.2            1.3e+004     0          
     Persistence Time: 3.31e+003 hr

    Click to predict properties on the Chemicalize site


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