ChemSpider 2D Image | (3aS,4R,7aS)-4-[(4R)-2-Oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione | C23H20N2O4

(3aS,4R,7aS)-4-[(4R)-2-Oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC23H20N2O4
  • Average mass388.416 Da
  • Monoisotopic mass388.142303 Da
  • ChemSpider ID9157175

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aS,4R,7aS)-4-[(4R)-2-Oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenyl-3a,4,7,7a-tetrahydro-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
(3aS,4R,7aS)-4-[(4R)-2-Oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
(3aS,4R,7aS)-4-[(4R)-2-Oxo-4-phényl-1,3-oxazolidin-3-yl]-2-phényl-3a,4,7,7a-tétrahydro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-4-[(4R)-2-oxo-4-phenyl-3-oxazolidinyl]-2-phenyl-, (3aS,4R,7aS)- [ACD/Index Name]

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

Density: 1.4±0.0 g/cm3
Boiling Point: 704.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 103.0±0.0 kJ/mol
Flash Point: 379.6±0.0 °C
Index of Refraction: 1.647
Molar Refractivity: 104.4±0.0 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1506.88
ACD/KOC (pH 5.5): 6553.40
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1506.88
ACD/KOC (pH 7.4): 6553.40
Polar Surface Area: 67 Å2
Polarizability: 41.4±0.0 10-24cm3
Surface Tension: 59.4±0.0 dyne/cm
Molar Volume: 287.4±0.0 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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-014  (Modified Grain method)
    Subcooled liquid VP: 8.71E-012 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):  40.18
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.895E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -12.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8983
   Biowin2 (Non-Linear Model)     :   0.8910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3381  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4907  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3253
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0825
 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):  1.16E-009 Pa (8.71E-012 mm Hg)
  Log Koa (Koawin est  ): 14.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E+003 
       Octanol/air (Koa) model:  80.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.4469 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.800 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.036E+004
      Log Koc:  4.482 

 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 = 1.061 (BCF = 11.52)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.958E+010  hours   (3.316E+009 days)
    Half-Life from Model Lake : 8.681E+011  hours   (3.617E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.015           0.74         1000       
   Water     21.2            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  0.122           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

Click to predict properties on the Chemicalize site


Advertisement