ChemSpider 2D Image | 5,5-Dimethyl-4-methylene-3-(3-trifluoromethyl-phenyl)-oxazolidin-2-one | C13H12F3NO2

5,5-Dimethyl-4-methylene-3-(3-trifluoromethyl-phenyl)-oxazolidin-2-one

  • Molecular FormulaC13H12F3NO2
  • Average mass271.235 Da
  • Monoisotopic mass271.082001 Da
  • ChemSpider ID3936646

More details:






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

2-Oxazolidinone, 5,5-dimethyl-4-methylene-3-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
5,5-Dimethyl-4-methylen-3-[3-(trifluormethyl)phenyl]-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
5,5-Dimethyl-4-methylene-3-(3-trifluoromethyl-phenyl)-oxazolidin-2-one
5,5-Dimethyl-4-methylene-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one [ACD/IUPAC Name]
5,5-Diméthyl-4-méthylène-3-[3-(trifluorométhyl)phényl]-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
142727-37-5 [RN]
5,5-dimethyl-4-methylene-3-(3-(trifluoromethyl)phenyl)oxazolidin-2-one
5,5-dimethyl-4-methylidene-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

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

ASN 12969601 [DBID]
ZINC04393417 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 291.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 129.8±30.1 °C
Index of Refraction: 1.518
Molar Refractivity: 62.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 134.15
ACD/KOC (pH 5.5): 1160.23
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 134.15
ACD/KOC (pH 7.4): 1160.23
Polar Surface Area: 30 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 36.9±5.0 dyne/cm
Molar Volume: 207.0±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00027 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):  1.999
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73148 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.713E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -3.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0064
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8280  (months      )
   Biowin4 (Primary Survey Model) :   3.2222  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0275
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1861
 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):  0.036 Pa (0.00027 mm Hg)
  Log Koa (Koawin est  ): 8.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-005 
       Octanol/air (Koa) model:  4.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.003 
       Mackay model           :  0.00662 
       Octanol/air (Koa) model:  0.00327 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0535 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.883 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1925
      Log Koc:  3.284 

 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 = 2.865 (BCF = 732.9)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        156  hours   (6.498 days)
    Half-Life from Model Lake :       1839  hours   (76.65 days)

 Removal In Wastewater Treatment:
    Total removal:              62.72  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.03  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.177           7.4          1000       
   Water     11              1.44e+003    1000       
   Soil      74.2            2.88e+003    1000       
   Sediment  14.6            1.3e+004     0          
     Persistence Time: 1.87e+003 hr




                    

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