ChemSpider 2D Image | (S,S)-2,2-Bis(4-phenyl-2-oxazolin-2-yl)propane | C21H22N2O2


  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID589104
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source

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

(4S,4'S)-2,2'-(2,2-Propandiyl)bis(4-phenyl-4,5-dihydro-1,3-oxazol) [German] [ACD/IUPAC Name]
(4S,4'S)-2,2'-(2,2-Propanediyl)bis(4-phenyl-4,5-dihydro-1,3-oxazole) [ACD/IUPAC Name]
(4S,4'S)-2,2'-(2,2-Propanediyl)bis(4-phényl-4,5-dihydro-1,3-oxazole) [French] [ACD/IUPAC Name]
131457-46-0 [RN]
Oxazole, 2,2'-(1-methylethylidene)bis[4,5-dihydro-4-phenyl-, (4S,4'S)- [ACD/Index Name]

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

ZINC00039428 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 468.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 190.5±21.2 °C
Index of Refraction: 1.612
Molar Refractivity: 98.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 124.39
ACD/KOC (pH 5.5): 1038.72
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.34
ACD/KOC (pH 7.4): 1263.78
Polar Surface Area: 43 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 43.0±7.0 dyne/cm
Molar Volume: 282.6±7.0 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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-008  (Modified Grain method)
    Subcooled liquid VP: 8.55E-007 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):  0.03509
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.307E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -8.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6606
   Biowin2 (Non-Linear Model)     :   0.5337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2920  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2216  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1122
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3491
 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):  0.000114 Pa (8.55E-007 mm Hg)
  Log Koa (Koawin est  ): 14.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0263 
       Octanol/air (Koa) model:  62.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.487 
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2476 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.583 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.56E+004
      Log Koc:  4.551 

 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 = 4.115 (BCF = 1.304e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.225E+006  hours   (2.594E+005 days)
    Half-Life from Model Lake : 6.791E+007  hours   (2.83E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.00146         9.42         1000       
   Water     2.62            900          1000       
   Soil      45.2            1.8e+003     1000       
   Sediment  52.2            8.1e+003     0          
     Persistence Time: 3.61e+003 hr


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