ChemSpider 2D Image | 5,7-Di-tert-butyl-2-(2-methoxy-phenyl)-2,3-dihydro-benzooxazole | C22H29NO2

5,7-Di-tert-butyl-2-(2-methoxy-phenyl)-2,3-dihydro-benzooxazole

  • Molecular FormulaC22H29NO2
  • Average mass339.471 Da
  • Monoisotopic mass339.219818 Da
  • ChemSpider ID2377722

More details:






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

2-(2-Methoxyphenyl)-5,7-bis(2-methyl-2-propanyl)-2,3-dihydro-1,3-benzoxazol [German] [ACD/IUPAC Name]
2-(2-Methoxyphenyl)-5,7-bis(2-methyl-2-propanyl)-2,3-dihydro-1,3-benzoxazole [ACD/IUPAC Name]
2-(2-Méthoxyphényl)-5,7-bis(2-méthyl-2-propanyl)-2,3-dihydro-1,3-benzoxazole [French] [ACD/IUPAC Name]
5,7-Di-tert-butyl-2-(2-methoxy-phenyl)-2,3-dihydro-benzooxazole
Benzoxazole, 5,7-bis(1,1-dimethylethyl)-2,3-dihydro-2-(2-methoxyphenyl)- [ACD/Index Name]
(2R)-5,7-ditert-butyl-2-(2-methoxyphenyl)-2,3-dihydro-1,3-benzoxazole
1-[5,7-bis(tert-butyl)(2,3-dihydrobenzoxazol-2-yl)]-2-methoxybenzene
309271-59-8 [RN]
5,7-ditert-butyl-2-(2-methoxyphenyl)-2,3-dihydro-1,3-benzoxazole
5,7-di-tert-butyl-2-(2-methoxyphenyl)-2,3-dihydro-1,3-benzoxazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2070/0087071 [DBID]
AG-205/37265006 [DBID]
BAS 01029754 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 425.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 189.8±18.2 °C
Index of Refraction: 1.536
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 5.87
ACD/BCF (pH 5.5): 17087.20
ACD/KOC (pH 5.5): 37234.64
ACD/LogD (pH 7.4): 5.87
ACD/BCF (pH 7.4): 17139.94
ACD/KOC (pH 7.4): 37349.57
Polar Surface Area: 30 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 327.2±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) =  6.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-008  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  0.009467
       log Kow used: 6.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.048E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.88  (KowWin est)
  Log Kaw used:  -5.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2481
   Biowin2 (Non-Linear Model)     :   0.0648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7735  (months      )
   Biowin4 (Primary Survey Model) :   3.0969  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1126
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8507
 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):  0.000312 Pa (2.34E-006 mm Hg)
  Log Koa (Koawin est  ): 12.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00962 
       Octanol/air (Koa) model:  0.873 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.258 
       Mackay model           :  0.435 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.2692 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.285 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.346 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.059E+004
      Log Koc:  4.608 

 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 = 4.601 (BCF = 3.989e+004)
       log Kow used: 6.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.067E+004  hours   (861.1 days)
    Half-Life from Model Lake : 2.256E+005  hours   (9401 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.0092          0.943        1000       
   Water     1.62            1.44e+003    1000       
   Soil      31.6            2.88e+003    1000       
   Sediment  66.7            1.3e+004     0          
     Persistence Time: 4.59e+003 hr




                    

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