ChemSpider 2D Image | famoxadone | C22H18N2O4

famoxadone

  • Molecular FormulaC22H18N2O4
  • Average mass374.389 Da
  • Monoisotopic mass374.126648 Da
  • ChemSpider ID184727

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

131807-57-3 [RN]
2,4-Oxazolidinedione, 5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)- [ACD/Index Name]
3-Anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidin-2,4-dion [German] [ACD/IUPAC Name]
3-Anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione [ACD/IUPAC Name]
3-Anilino-5-méthyl-5-(4-phénoxyphényl)-1,3-oxazolidine-2,4-dione [French] [ACD/IUPAC Name]
5-Methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione
Famoxadon
famoxadone [BSI] [ISO]
T5OVNV EHJ CMR& E1 ER DOR [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HSDB 7266 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of oxazolidinones that is 1,3-oxazolidine-2,4-dione in which the hydrogen attached to the nitrogen is substituted by a phenylamino group and the hydrogens at position 5 are subst itued by methyl and 4-phenoxyphenyl groups. ChEBI CHEBI:83250

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 491.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 250.9±31.5 °C
Index of Refraction: 1.659
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1034.49
ACD/KOC (pH 5.5): 5006.57
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1034.51
ACD/KOC (pH 7.4): 5006.64
Polar Surface Area: 68 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 282.0±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) =  4.89
    Log Kow (Exper. database match) =  4.65
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.56E-012  (Modified Grain method)
    MP  (exp database):  141 deg C
    VP  (exp database):  4.80E-09 mm Hg at 20 deg C
    Subcooled liquid VP: 6.74E-008 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4706
       log Kow used: 4.65 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.052 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.976 mg/L
    Wat Sol (Exper. database match) =  0.05
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-012  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.55E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.001E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (exp database)
  Log Kaw used:  -5.730  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7735
   Biowin2 (Non-Linear Model)     :   0.8600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1456  (months      )
   Biowin4 (Primary Survey Model) :   3.2410  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3964
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2994
 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):  8.99E-006 Pa (6.74E-008 mm Hg)
  Log Koa (Koawin est  ): 10.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.334 
       Octanol/air (Koa) model:  0.00589 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.32 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.7116 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.776E+004
      Log Koc:  4.577 

 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 = 2.881 (BCF = 759.5)
       log Kow used: 4.65 (expkow database)

 Volatilization from Water:
    Henry LC:  4.55E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:  2.49E+004  hours   (1038 days)
    Half-Life from Model Lake : 2.718E+005  hours   (1.133E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.0826          4.53         1000       
   Water     10.3            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  14.3            1.3e+004     0          
     Persistence Time: 2.09e+003 hr




                    

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