ChemSpider 2D Image | (S,S)-2,2'-METHYLENEBIS(4-PHENYL-2-OXAZOLINE) | C19H18N2O2

(S,S)-2,2'-METHYLENEBIS(4-PHENYL-2-OXAZOLINE)

  • Molecular FormulaC19H18N2O2
  • Average mass306.358 Da
  • Monoisotopic mass306.136841 Da
  • ChemSpider ID643794

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,4'S)-2,2'-Methylenbis(4-phenyl-4,5-dihydro-1,3-oxazol) [German] [ACD/IUPAC Name]
(4S,4'S)-2,2'-Methylenebis(4-phenyl-4,5-dihydro-1,3-oxazole) [ACD/IUPAC Name]
(4S,4'S)-2,2'-Méthylènebis(4-phényl-4,5-dihydro-1,3-oxazole) [French] [ACD/IUPAC Name]
(S,S)-2,2'-METHYLENEBIS(4-PHENYL-2-OXAZOLINE)
132098-59-0 [RN]
Oxazole, 2,2'-methylenebis[4,5-dihydro-4-phenyl-, (4S,4'S)- [ACD/Index Name]
(4S)-4-phenyl-2-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazole
(4S)-4-phenyl-2-{[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl}-4,5-dihydro-1,3-oxazole
(S,S)-2,2-METHYLENEBIS(4-PHENYL-2-OXAZOLINE)
[132098-59-0] [RN]
More...

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

ZINC00160502 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 458.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 185.8±21.2 °C
    Index of Refraction: 1.639
    Molar Refractivity: 88.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 47.80
    ACD/KOC (pH 5.5): 538.23
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.95
    ACD/KOC (pH 7.4): 596.20
    Polar Surface Area: 43 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 47.1±7.0 dyne/cm
    Molar Volume: 246.8±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-008  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  0.2853
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.514E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -8.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8579
   Biowin2 (Non-Linear Model)     :   0.9052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5662  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0478
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1703
 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):  0.00022 Pa (1.65E-006 mm Hg)
  Log Koa (Koawin est  ): 13.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  14.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.33 
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3546 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.402E+004
      Log Koc:  4.147 

 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 = 3.445 (BCF = 2783)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.048E+007  hours   (4.366E+005 days)
    Half-Life from Model Lake : 1.143E+008  hours   (4.763E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.000835        6.69         1000       
   Water     6.12            900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  30.9            8.1e+003     0          
     Persistence Time: 2.6e+003 hr

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