ChemSpider 2D Image | (4S,4'S)-2,2'-(1,3-Diphenyl-2,2-propanediyl)bis(4-isopropyl-4,5-dihydro-1,3-oxazole) | C27H34N2O2

(4S,4'S)-2,2'-(1,3-Diphenyl-2,2-propanediyl)bis(4-isopropyl-4,5-dihydro-1,3-oxazole)

  • Molecular FormulaC27H34N2O2
  • Average mass418.571 Da
  • Monoisotopic mass418.262024 Da
  • ChemSpider ID9433655

  • 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'-(1,3-Diphenyl-2,2-propandiyl)bis(4-isopropyl-4,5-dihydro-1,3-oxazol) [German] [ACD/IUPAC Name]
(4S,4'S)-2,2'-(1,3-Diphenyl-2,2-propanediyl)bis(4-isopropyl-4,5-dihydro-1,3-oxazole) [ACD/IUPAC Name]
(4S,4'S)-2,2'-(1,3-Diphényl-2,2-propanediyl)bis(4-isopropyl-4,5-dihydro-1,3-oxazole) [French] [ACD/IUPAC Name]
Oxazole, 2,2'-[2-phenyl-1-(phenylmethyl)ethylidene]bis[4,5-dihydro-4-(1-methylethyl)-, (4S,4'S)- [ACD/Index Name]
(4S,4'S)-2,2'-[2-Phenyl-1-(phenylmethyl)ethylidene]bis[4-(1-methylethyl)-4,5-dihydrooxazole
444575-98-8 [RN]
MFCD07368373
missing
Oxazole, 2,2'-[2-phenyl-1-(phenylmethyl)ethylidene]bis[4-(1-methylethyl)-4,5-...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 537.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 222.5±22.6 °C
    Index of Refraction: 1.580
    Molar Refractivity: 125.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.46
    ACD/LogD (pH 5.5): 5.34
    ACD/BCF (pH 5.5): 5833.63
    ACD/KOC (pH 5.5): 14570.09
    ACD/LogD (pH 7.4): 5.59
    ACD/BCF (pH 7.4): 10497.52
    ACD/KOC (pH 7.4): 26218.61
    Polar Surface Area: 43 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 38.6±7.0 dyne/cm
    Molar Volume: 377.2±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) =  9.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-010  (Modified Grain method)
    Subcooled liquid VP: 3.48E-008 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):  4.356e-005
       log Kow used: 9.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.691E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.05  (KowWin est)
  Log Kaw used:  -7.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7299
   Biowin2 (Non-Linear Model)     :   0.5235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9564  (months      )
   Biowin4 (Primary Survey Model) :   2.9631  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5301
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0708
 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):  4.64E-006 Pa (3.48E-008 mm Hg)
  Log Koa (Koawin est  ): 16.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.647 
       Octanol/air (Koa) model:  7.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0895 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.461 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.142E+006
      Log Koc:  6.058 

 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 = 1.997 (BCF = 99.34)
       log Kow used: 9.05 (estimated)

 Volatilization from Water:
    Henry LC:  9.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.27E+006  hours   (5.293E+004 days)
    Half-Life from Model Lake : 1.386E+007  hours   (5.774E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0291          6.92         1000       
   Water     1.26            1.44e+003    1000       
   Soil      36.5            2.88e+003    1000       
   Sediment  62.2            1.3e+004     0          
     Persistence Time: 5.43e+003 hr

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