ChemSpider 2D Image | ontazolast | C21H25N3O

ontazolast

  • Molecular FormulaC21H25N3O
  • Average mass335.443 Da
  • Monoisotopic mass335.199768 Da
  • ChemSpider ID64539

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

147432-77-7 [RN]
2-Benzoxazolamine, N-[(1S)-2-cyclohexyl-1-(2-pyridinyl)ethyl]-5-methyl- [ACD/Index Name]
8P8TW6B25I
N-((1S)-2-Cyclohexyl-1-(2-pyridinyl)ethyl)-5-methyl-1,3-benzoxazol-2-amine
N-[(1S)-2-Cyclohexyl-1-(2-pyridinyl)ethyl]-5-methyl-1,3-benzoxazol-2-amin [German] [ACD/IUPAC Name]
N-[(1S)-2-Cyclohexyl-1-(2-pyridinyl)ethyl]-5-methyl-1,3-benzoxazol-2-amine [ACD/IUPAC Name]
N-[(1S)-2-Cyclohexyl-1-(2-pyridinyl)éthyl]-5-méthyl-1,3-benzoxazol-2-amine [French] [ACD/IUPAC Name]
n-[(1s)-2-cyclohexyl-1-(2-pyridinyl)ethyl]-5-methyl-2-benzoxazolamine
N-[(1S)-2-Cyclohexyl-1-(pyridin-2-yl)ethyl]-5-methyl-1,3-benzoxazol-2-amine
ontazolast [INN] [USAN]
More...

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

7267 [DBID]
Birm 270 [DBID]
D02847 [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: 492.5±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.7±29.3 °C
Index of Refraction: 1.622
Molar Refractivity: 101.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6598.98
ACD/KOC (pH 5.5): 18231.66
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7424.63
ACD/KOC (pH 7.4): 20512.76
Polar Surface Area: 51 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 289.0±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-009  (Modified Grain method)
    Subcooled liquid VP: 3.38E-007 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):  1.354
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.930E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -11.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2542
   Biowin2 (Non-Linear Model)     :   0.0088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0339  (months      )
   Biowin4 (Primary Survey Model) :   3.1681  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2273
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3420
 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):  4.51E-005 Pa (3.38E-007 mm Hg)
  Log Koa (Koawin est  ): 17.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0666 
       Octanol/air (Koa) model:  2.45E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.706 
       Mackay model           :  0.842 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.6839 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.063E+007
      Log Koc:  7.027 

 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 = 3.851 (BCF = 7102)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.389E+009  hours   (2.245E+008 days)
    Half-Life from Model Lake : 5.878E+010  hours   (2.449E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       2.34e-006       1.95         1000       
   Water     2.63            1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  45.5            1.3e+004     0          
     Persistence Time: 5.07e+003 hr

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