ChemSpider 2D Image | RTI-336 FREE BASE | C24H25ClN2O

RTI-336 FREE BASE

  • Molecular FormulaC24H25ClN2O
  • Average mass392.921 Da
  • Monoisotopic mass392.165527 Da
  • ChemSpider ID7976471

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,3S,5S)-3-(4-Chlorophenyl)-8-methyl-2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-8-azabicyclo[3.2.1]octane [ACD/IUPAC Name]
(1R,2S,3S,5S)-3-(4-Chlorophényl)-8-méthyl-2-[3-(4-méthylphényl)-1,2-oxazol-5-yl]-8-azabicyclo[3.2.1]octane [French] [ACD/IUPAC Name]
(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-2-[3-(4-methylphenyl)-5-isoxazolyl]-8-azabicyclo[3.2.1]octane
(1R,2S,3S,5S)-3-(4-Chlorphenyl)-8-methyl-2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-8-azabicyclo[3.2.1]octan [German] [ACD/IUPAC Name]
236754-02-2 [RN]
8-Azabicyclo[3.2.1]octane, 3-(4-chlorophenyl)-8-methyl-2-[3-(4-methylphenyl)-5-isoxazolyl]-, (1R,2S,3S,5S)- [ACD/Index Name]
RTI-336 FREE BASE
(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-2-[3-(4-methylphenyl)isoxazol-5-yl]-8-azabicyclo[3.2.1]octane
RTI-336

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

8QGL4KK64H [DBID]
UNII:8QGL4KK64H [DBID]
UNII-8QGL4KK64H [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: 532.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.9±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 112.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 2.83
ACD/KOC (pH 5.5): 9.74
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 10.63
ACD/KOC (pH 7.4): 36.56
Polar Surface Area: 29 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 331.9±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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.56E-010  (Modified Grain method)
    Subcooled liquid VP: 4.85E-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):  0.1662
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015911 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.730E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -8.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3368
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6449  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6219  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3551
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3951
 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):  6.47E-006 Pa (4.85E-008 mm Hg)
  Log Koa (Koawin est  ): 14.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.464 
       Octanol/air (Koa) model:  80.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.7402 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.355 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.025E+007
      Log Koc:  7.481 

 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 = 4.094 (BCF = 1.242e+004)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.211E+006  hours   (3.838E+005 days)
    Half-Life from Model Lake : 1.005E+008  hours   (4.187E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.15  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       0.00255         2.71         1000       
   Water     1.03            4.32e+003    1000       
   Soil      55.2            8.64e+003    1000       
   Sediment  43.8            3.89e+004    0          
     Persistence Time: 1.26e+004 hr

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