ChemSpider 2D Image | 2-(4-Quinazolinylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide | C17H12F3N3OS

2-(4-Quinazolinylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide

  • Molecular FormulaC17H12F3N3OS
  • Average mass363.357 Da
  • Monoisotopic mass363.065308 Da
  • ChemSpider ID1819525

More details:

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

2-(4-Chinazolinylsulfanyl)-N-[2-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Quinazolinylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-(4-Quinazolinylsulfanyl)-N-[2-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-quinazolinylthio)-N-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-(quinazolin-4-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
2-(quinazolin-4-ylthio)-N-(2-(trifluoromethyl)phenyl)acetamide
2-quinazolin-4-ylsulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
721905-84-6 [RN]

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

IFLab1_003034 [DBID]
ZINC03322023 [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: 542.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 281.8±30.1 °C
    Index of Refraction: 1.638
    Molar Refractivity: 90.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 233.12
    ACD/KOC (pH 5.5): 1723.10
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 233.12
    ACD/KOC (pH 7.4): 1723.11
    Polar Surface Area: 80 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 59.7±5.0 dyne/cm
    Molar Volume: 252.4±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-010  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  19.36
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.616 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.729E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -11.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2643
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8290  (months      )
   Biowin4 (Primary Survey Model) :   3.2545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0667
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5647
 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):  2.23E-006 Pa (1.67E-008 mm Hg)
  Log Koa (Koawin est  ): 13.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35 
       Octanol/air (Koa) model:  17.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8537 E-12 cm3/molecule-sec
      Half-Life =     0.513 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.155 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.651E+004
      Log Koc:  4.423 

 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 = 1.486 (BCF = 30.61)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.749E+009  hours   (1.979E+008 days)
    Half-Life from Model Lake : 5.181E+010  hours   (2.159E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       9.47e-005       12.3         1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.201           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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