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Search term: MF = 'C_{19}H_{27}N_{3}O_{2}'
ChemSpider 2D Image | 2,6-Bis[4-(2-methyl-2-propanyl)-4,5-dihydro-1,3-oxazol-2-yl]pyridine | C19H27N3O2

2,6-Bis[4-(2-methyl-2-propanyl)-4,5-dihydro-1,3-oxazol-2-yl]pyridine

  • Molecular FormulaC19H27N3O2
  • Average mass329.437 Da
  • Monoisotopic mass329.210327 Da
  • ChemSpider ID4195016

More details:

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

2,6-Bis[4-(2-methyl-2-propanyl)-4,5-dihydro-1,3-oxazol-2-yl]pyridin [German] [ACD/IUPAC Name]
2,6-Bis[4-(2-methyl-2-propanyl)-4,5-dihydro-1,3-oxazol-2-yl]pyridine [ACD/IUPAC Name]
2,6-Bis[4-(2-méthyl-2-propanyl)-4,5-dihydro-1,3-oxazol-2-yl]pyridine [French] [ACD/IUPAC Name]
Pyridine, 2,6-bis[4-(1,1-dimethylethyl)-4,5-dihydro-2-oxazolyl]- [ACD/Index Name]
118949-63-6 [RN]
185346-17-2 [RN]
2,6-Bis((S)-4-(tert-butyl)-4,5-dihydrooxazol-2-yl)pyridine
2,6-bis(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)pyridine
2,6-Bis[(4R)-4-tert-butyl-2-oxazolin-2yl]pyridine
2,6-Bis[(4R)-4-tert-butyl-2-oxazolin-2-yl]pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-008/41041090 [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: 467.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 236.3±24.6 °C
    Index of Refraction: 1.575
    Molar Refractivity: 94.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 240.17
    ACD/KOC (pH 5.5): 1747.73
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 246.23
    ACD/KOC (pH 7.4): 1791.80
    Polar Surface Area: 56 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 37.3±7.0 dyne/cm
    Molar Volume: 285.5±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-007  (Modified Grain method)
    Subcooled liquid VP: 5.31E-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):  0.09958
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.779 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.400E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -9.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0683
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8327  (months      )
   Biowin4 (Primary Survey Model) :   3.0468  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0748
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1162
 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):  0.000708 Pa (5.31E-006 mm Hg)
  Log Koa (Koawin est  ): 15.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00424 
       Octanol/air (Koa) model:  361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.133 
       Mackay model           :  0.253 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4597 E-12 cm3/molecule-sec
      Half-Life =     0.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.046E+004
      Log Koc:  4.020 

 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 = 3.734 (BCF = 5415)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.11E+008  hours   (4.627E+006 days)
    Half-Life from Model Lake : 1.211E+009  hours   (5.047E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       3.26e-005       11.4         1000       
   Water     3.08            1.44e+003    1000       
   Soil      54.8            2.88e+003    1000       
   Sediment  42.1            1.3e+004     0          
     Persistence Time: 4.8e+003 hr

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