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Search term: MF = 'C_{25}H_{19}F_{2}N_{3}O_{3}S'
ChemSpider 2D Image | Ethyl 3-[({[6-fluoro-2-(4-fluorophenyl)-4-quinazolinyl]sulfanyl}acetyl)amino]benzoate | C25H19F2N3O3S

Ethyl 3-[({[6-fluoro-2-(4-fluorophenyl)-4-quinazolinyl]sulfanyl}acetyl)amino]benzoate

  • Molecular FormulaC25H19F2N3O3S
  • Average mass479.499 Da
  • Monoisotopic mass479.111511 Da
  • ChemSpider ID2436118

More details:

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

3-[(2-{[6-Fluoro-2-(4-fluorophényl)-4-quinazolinyl]sulfanyl}acétyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[2-[[6-fluoro-2-(4-fluorophenyl)-4-quinazolinyl]thio]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 3-[({[6-fluoro-2-(4-fluorophenyl)-4-quinazolinyl]sulfanyl}acetyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-3-[({[6-fluor-2-(4-fluorphenyl)-4-chinazolinyl]sulfanyl}acetyl)amino]benzoat [German] [ACD/IUPAC Name]
ETHYL 3-(2-{[6-FLUORO-2-(4-FLUOROPHENYL)QUINAZOLIN-4-YL]SULFANYL}ACETAMIDO)BENZOATE

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

ASN 04362681 [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: 605.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 319.7±31.5 °C
Index of Refraction: 1.667
Molar Refractivity: 126.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4559.56
ACD/KOC (pH 5.5): 14476.02
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4559.52
ACD/KOC (pH 7.4): 14475.88
Polar Surface Area: 106 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 66.7±5.0 dyne/cm
Molar Volume: 339.4±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-015  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  0.02742
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.936E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -15.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7164
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4116  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0196
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6373
 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):  2.76E-010 Pa (2.07E-012 mm Hg)
  Log Koa (Koawin est  ): 20.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+004 
       Octanol/air (Koa) model:  5.31E+007 
   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 =  13.9995 E-12 cm3/molecule-sec
      Half-Life =     0.764 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.168 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    :  3.116E+005
      Log Koc:  5.494 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.042E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.963  days   
  Kb Half-Life at pH 7:       2.107  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.401 (BCF = 2516)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.298E+013  hours   (2.207E+012 days)
    Half-Life from Model Lake : 5.779E+014  hours   (2.408E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       2.82e-005       18.3         1000       
   Water     2.29            4.32e+003    1000       
   Soil      75.1            8.64e+003    1000       
   Sediment  22.6            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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