Found 368 results

Search term: MF = 'C_{19}H_{15}F_{2}NO_{3}'
ChemSpider 2D Image | 9-(2,4-Difluorophenyl)-4-ethyl-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one | C19H15F2NO3

9-(2,4-Difluorophenyl)-4-ethyl-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one

  • Molecular FormulaC19H15F2NO3
  • Average mass343.324 Da
  • Monoisotopic mass343.101990 Da
  • ChemSpider ID1432460

More details:

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

2H,8H-Pyrano[2,3-f][1,3]benzoxazin-2-one, 9-(2,4-difluorophenyl)-4-ethyl-9,10-dihydro- [ACD/Index Name]
9-(2,4-Difluorophenyl)-4-ethyl-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one [ACD/IUPAC Name]
9-(2,4-Difluorophényl)-4-éthyl-9,10-dihydro-2H,8H-chroméno[8,7-e][1,3]oxazin-2-one [French] [ACD/IUPAC Name]
9-(2,4-Difluorphenyl)-4-ethyl-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-on [German] [ACD/IUPAC Name]
849921-34-2 [RN]
9-(2,4-difluorophenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
AC1LY23Q
AGN-PC-0K9LEP
AKOS005550453
MCULE-8968069548
More...

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

ZINC02209304 [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: 522.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.9±30.1 °C
    Index of Refraction: 1.594
    Molar Refractivity: 86.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 575.72
    ACD/KOC (pH 5.5): 3290.94
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 575.90
    ACD/KOC (pH 7.4): 3292.01
    Polar Surface Area: 39 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 254.2±3.0 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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-009  (Modified Grain method)
    Subcooled liquid VP: 4.47E-007 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):  13.43
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.866E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -4.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4143
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5033  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1184
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1246
 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):  5.96E-005 Pa (4.47E-007 mm Hg)
  Log Koa (Koawin est  ): 7.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0503 
       Octanol/air (Koa) model:  1.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.645 
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  0.000909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.3774 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.136 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.445000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.110 Min
   Fraction sorbed to airborne particulates (phi): 0.723 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1011
      Log Koc:  3.005 

 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 = 1.738 (BCF = 54.74)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1393  hours   (58.03 days)
    Half-Life from Model Lake : 1.535E+004  hours   (639.5 days)

 Removal In Wastewater Treatment:
    Total removal:               7.46  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.28  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00364         0.272        1000       
   Water     9.03            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  0.397           3.89e+004    0          
     Persistence Time: 3.69e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement