ChemSpider 2D Image | O-FLUTAMIDE | C11H11F3N2O3

O-FLUTAMIDE

  • Molecular FormulaC11H11F3N2O3
  • Average mass276.212 Da
  • Monoisotopic mass276.072174 Da
  • ChemSpider ID340826

More details:

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

151262-93-0 [RN]
2-Methyl-N-[2-nitro-5-(trifluormethyl)phenyl]propanamid [German] [ACD/IUPAC Name]
2-Methyl-N-[2-nitro-5-(trifluoromethyl)phenyl]propanamide [ACD/IUPAC Name]
2-Méthyl-N-[2-nitro-5-(trifluorométhyl)phényl]propanamide [French] [ACD/IUPAC Name]
O-FLUTAMIDE
Propanamide, 2-methyl-N-[2-nitro-5-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-methyl-N-[2-nitro-5-(trifluoromethyl)phenyl]propionamide

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

72G1HB13G2 [DBID]
NCI60_026487 [DBID]
NSC674689 [DBID]
UNII:72G1HB13G2 [DBID]
UNII-72G1HB13G2 [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: 388.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 188.6±27.9 °C
    Index of Refraction: 1.521
    Molar Refractivity: 61.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 140.50
    ACD/KOC (pH 5.5): 1199.29
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 140.50
    ACD/KOC (pH 7.4): 1199.29
    Polar Surface Area: 75 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 38.3±3.0 dyne/cm
    Molar Volume: 201.3±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-006  (Modified Grain method)
    Subcooled liquid VP: 2.36E-005 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):  21.01
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.920E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -6.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0007
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8520  (months      )
   Biowin4 (Primary Survey Model) :   3.2719  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1436
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5571
 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):  0.00315 Pa (2.36E-005 mm Hg)
  Log Koa (Koawin est  ): 9.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000953 
       Octanol/air (Koa) model:  0.000641 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0333 
       Mackay model           :  0.0709 
       Octanol/air (Koa) model:  0.0488 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7506 E-12 cm3/molecule-sec
      Half-Life =     3.889 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  976.3
      Log Koc:  2.990 

 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 = 1.567 (BCF = 36.87)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.192E+005  hours   (4969 days)
    Half-Life from Model Lake : 1.301E+006  hours   (5.421E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.0418          93.3         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


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