ChemSpider 2D Image | (R)-4-Isopropyl-5,5-diphenyloxazolidin-2-one | C18H19NO2

(R)-4-Isopropyl-5,5-diphenyloxazolidin-2-one

  • Molecular FormulaC18H19NO2
  • Average mass281.349 Da
  • Monoisotopic mass281.141571 Da
  • ChemSpider ID9475489

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4R)-4-Isopropyl-5,5-diphenyl-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
(4R)-4-Isopropyl-5,5-diphenyl-1,3-oxazolidin-2-one [ACD/IUPAC Name]
(4R)-4-Isopropyl-5,5-diphényl-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
(R)-(+)-4-Isopropyl-5,5-diphenyl-2-oxazolidinone
(R)-4-Isopropyl-5,5-diphenyloxazolidin-2-one
191090-32-1 [RN]
2-Oxazolidinone, 4-(1-methylethyl)-5,5-diphenyl-, (4R)- [ACD/Index Name]
MFCD03093555 [MDL number]
(4R)-(+)-4-Isopropyl-5,5-diphenyl-2-oxazolidinone
(4R)-5,5-Diphenyl-4-(propan-2-yl)-1,3-oxazolidin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

551120_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 475.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.5±28.7 °C
Index of Refraction: 1.563
Molar Refractivity: 81.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1094.01
ACD/KOC (pH 5.5): 5211.12
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1093.96
ACD/KOC (pH 7.4): 5210.89
Polar Surface Area: 38 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 251.2±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-008  (Modified Grain method)
    Subcooled liquid VP: 1.81E-006 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):  2.377
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.092E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -7.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7654
   Biowin2 (Non-Linear Model)     :   0.8696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0560
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3016
 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):  0.000241 Pa (1.81E-006 mm Hg)
  Log Koa (Koawin est  ): 12.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0124 
       Octanol/air (Koa) model:  0.303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.31 
       Mackay model           :  0.499 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1004 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.404 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.368E+004
      Log Koc:  4.867 

 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 = 2.745 (BCF = 556)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.682E+006  hours   (7.007E+004 days)
    Half-Life from Model Lake : 1.835E+007  hours   (7.644E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.00614         9.13         1000       
   Water     10.2            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  7.13            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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