ChemSpider 2D Image | 2-{[2-(4-Fluorophenyl)-6-methyl-4-quinazolinyl]sulfanyl}-N-(3-methylbutyl)acetamide | C22H24FN3OS

2-{[2-(4-Fluorophenyl)-6-methyl-4-quinazolinyl]sulfanyl}-N-(3-methylbutyl)acetamide

  • Molecular FormulaC22H24FN3OS
  • Average mass397.509 Da
  • Monoisotopic mass397.162415 Da
  • ChemSpider ID2477873

More details:

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

2-{[2-(4-Fluorophenyl)-6-methyl-4-quinazolinyl]sulfanyl}-N-(3-methylbutyl)acetamide [ACD/IUPAC Name]
2-{[2-(4-Fluorophényl)-6-méthyl-4-quinazolinyl]sulfanyl}-N-(3-méthylbutyl)acétamide [French] [ACD/IUPAC Name]
2-{[2-(4-Fluorphenyl)-6-methyl-4-chinazolinyl]sulfanyl}-N-(3-methylbutyl)acetamid [German] [ACD/IUPAC Name]
606132-95-0 [RN]
Acetamide, 2-[[2-(4-fluorophenyl)-6-methyl-4-quinazolinyl]thio]-N-(3-methylbutyl)- [ACD/Index Name]
2-[[2-(4-FLUOROPHENYL)-6-METHYL-4-QUINAZOLINYL]THIO]-N-(3-METHYLBUTYL)-ACETAMIDE
2-{[2-(4-FLUOROPHENYL)-6-METHYLQUINAZOLIN-4-YL]SULFANYL}-N-(3-METHYLBUTYL)ACETAMIDE
606131-68-4 [RN]
Acetamide, 2-[[2-(4-fluorophenyl)-6-methyl-4-quinazolinyl]thio]-N-(3-methylbutyl)- (9CI)
ACETAMIDE,2-[[2-(4-FLUOROPHENYL)-6-METHYL-4-QUINAZOLINYL]THIO]-N-(3-METHYLBUTYL)-

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

ASN 06977530 [DBID]
ZINC04895217 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 517.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 267.0±30.1 °C
Index of Refraction: 1.621
Molar Refractivity: 113.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2864.22
ACD/KOC (pH 5.5): 10378.08
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2864.27
ACD/KOC (pH 7.4): 10378.30
Polar Surface Area: 80 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 322.6±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-013  (Modified Grain method)
    Subcooled liquid VP: 2.57E-010 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):  0.1557
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.127E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -11.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0131
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7847  (months      )
   Biowin4 (Primary Survey Model) :   3.4246  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1291
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0186
 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):  3.43E-008 Pa (2.57E-010 mm Hg)
  Log Koa (Koawin est  ): 16.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.5 
       Octanol/air (Koa) model:  2.04E+004 
   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 =  28.0793 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.571 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    :  7.21E+005
      Log Koc:  5.858 

 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 = 3.185 (BCF = 1532)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.527E+010  hours   (1.469E+009 days)
    Half-Life from Model Lake : 3.847E+011  hours   (1.603E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.000732        9.14         1000       
   Water     5.97            1.44e+003    1000       
   Soil      73.7            2.88e+003    1000       
   Sediment  20.3            1.3e+004     0          
     Persistence Time: 3.55e+003 hr

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