ChemSpider 2D Image | (8aR)-1,2,3,5,6,8a-Hexahydro-8-indolizinyl(2-hydroxy-6-methylphenyl)methanone | C16H19NO2

(8aR)-1,2,3,5,6,8a-Hexahydro-8-indolizinyl(2-hydroxy-6-methylphenyl)methanone

  • Molecular FormulaC16H19NO2
  • Average mass257.328 Da
  • Monoisotopic mass257.141571 Da
  • ChemSpider ID20578944
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(8aR)-1,2,3,5,6,8a-Hexahydro-8-indolizinyl(2-hydroxy-6-methylphenyl)methanon [German] [ACD/IUPAC Name]
(8aR)-1,2,3,5,6,8a-Hexahydro-8-indolizinyl(2-hydroxy-6-methylphenyl)methanone [ACD/IUPAC Name]
(8aR)-1,2,3,5,6,8a-Hexahydro-8-indolizinyl(2-hydroxy-6-méthylphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [(8aR)-1,2,3,5,6,8a-hexahydro-8-indolizinyl](2-hydroxy-6-methylphenyl)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 438.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 219.0±28.7 °C
Index of Refraction: 1.622
Molar Refractivity: 74.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 2.13
ACD/KOC (pH 5.5): 14.85
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 75.05
ACD/KOC (pH 7.4): 524.13
Polar Surface Area: 41 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 210.5±5.0 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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-007  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  552.5
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26399 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.410E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -7.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5971
   Biowin2 (Non-Linear Model)     :   0.1376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3347  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1374  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2271
   Biowin6 (MITI Non-Linear Model):   0.0647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8421
 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):  0.000592 Pa (4.44E-006 mm Hg)
  Log Koa (Koawin est  ): 11.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00507 
       Octanol/air (Koa) model:  0.101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.155 
       Mackay model           :  0.288 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.6852 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.852 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7676
      Log Koc:  3.885 

 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 = 1.326 (BCF = 21.19)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.01E+006  hours   (1.254E+005 days)
    Half-Life from Model Lake : 3.284E+007  hours   (1.368E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.00265         1.17         1000       
   Water     11.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.42            8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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