ChemSpider 2D Image | 4-[5,7-Bis(2-methyl-2-propanyl)-2,3-dihydro-1,3-benzoxazol-2-yl]-N,N-dimethylaniline | C23H32N2O

4-[5,7-Bis(2-methyl-2-propanyl)-2,3-dihydro-1,3-benzoxazol-2-yl]-N,N-dimethylaniline

  • Molecular FormulaC23H32N2O
  • Average mass352.513 Da
  • Monoisotopic mass352.251465 Da
  • ChemSpider ID3256150

More details:

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

4-[5,7-Bis(2-methyl-2-propanyl)-2,3-dihydro-1,3-benzoxazol-2-yl]-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-[5,7-Bis(2-methyl-2-propanyl)-2,3-dihydro-1,3-benzoxazol-2-yl]-N,N-dimethylaniline [ACD/IUPAC Name]
4-[5,7-Bis(2-méthyl-2-propanyl)-2,3-dihydro-1,3-benzoxazol-2-yl]-N,N-diméthylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-[5,7-bis(1,1-dimethylethyl)-2,3-dihydro-2-benzoxazolyl]-N,N-dimethyl- [ACD/Index Name]
[4-(5,7-Di-tert-butyl-2,3-dihydro-benzooxazol-2-yl)-phenyl]-dimethyl-amine
{4-[5,7-bis(tert-butyl)(2,3-dihydrobenzoxazol-2-yl)]phenyl}dimethylamine
309272-66-0 [RN]
4-(5,7-ditert-butyl-2,3-dihydro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline
4-(5,7-di-tert-butyl-2,3-dihydro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline
4-[(2R)-5,7-ditert-butyl-2,3-dihydro-1,3-benzoxazol-2-yl]-N,N-dimethylaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2076/0087286 [DBID]
AG-205/12755021 [DBID]
EU-0018717 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 456.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.6±28.7 °C
    Index of Refraction: 1.556
    Molar Refractivity: 109.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.82
    ACD/LogD (pH 5.5): 5.85
    ACD/BCF (pH 5.5): 15741.75
    ACD/KOC (pH 5.5): 33542.04
    ACD/LogD (pH 7.4): 5.92
    ACD/BCF (pH 7.4): 18506.49
    ACD/KOC (pH 7.4): 39433.06
    Polar Surface Area: 25 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 37.2±3.0 dyne/cm
    Molar Volume: 341.2±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) =  6.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-008  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.006532
       log Kow used: 6.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.109E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.98  (KowWin est)
  Log Kaw used:  -6.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0952
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5480  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7130  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2058
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1831
 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):  0.000169 Pa (1.27E-006 mm Hg)
  Log Koa (Koawin est  ): 13.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  4.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.39 
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.9692 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.109 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.557E+005
      Log Koc:  5.192 

 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 = 4.675 (BCF = 4.736e+004)
       log Kow used: 6.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.852E+004  hours   (3272 days)
    Half-Life from Model Lake : 8.568E+005  hours   (3.57E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       0.00356         0.937        1000       
   Water     0.822           4.32e+003    1000       
   Soil      42.4            8.64e+003    1000       
   Sediment  56.7            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

    Click to predict properties on the Chemicalize site


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