ChemSpider 2D Image | (3aR,7aS,8R)-8-Phenyl-1,2,4,5,6,7,7a,8,9,10,11,12-dodecahydro[1,3]oxazolo[2,3-e]acridin-13-ium | C21H28NO

(3aR,7aS,8R)-8-Phenyl-1,2,4,5,6,7,7a,8,9,10,11,12-dodecahydro[1,3]oxazolo[2,3-e]acridin-13-ium

  • Molecular FormulaC21H28NO
  • Average mass310.453 Da
  • Monoisotopic mass310.216553 Da
  • ChemSpider ID5429727

  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aR,7aS,8R)-8-Phenyl-1,2,4,5,6,7,7a,8,9,10,11,12-dodecahydro[1,3]oxazolo[2,3-e]acridin-13-ium [ACD/IUPAC Name]
(3aR,7aS,8R)-8-Phenyl-1,2,4,5,6,7,7a,8,9,10,11,12-dodecahydro[1,3]oxazolo[2,3-e]acridin-13-ium [German] [ACD/IUPAC Name]
(3aR,7aS,8R)-8-Phényl-1,2,4,5,6,7,7a,8,9,10,11,12-dodécahydro[1,3]oxazolo[2,3-e]acridin-13-ium [French] [ACD/IUPAC Name]
Oxazolo[2,3-e]acridinium, 1,2,4,5,6,7,7a,8,9,10,11,12-dodecahydro-8-phenyl-, (3aR,7aS,8R)- [ACD/Index Name]

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

ZINC04027513 [DBID]

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

Density:
Boiling Point: 478.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 139.1±31.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 2843.95
ACD/KOC (pH 5.5): 7286.15
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9405.51
ACD/KOC (pH 7.4): 24096.72
Polar Surface Area: 14 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-007  (Modified Grain method)
    Subcooled liquid VP: 8.87E-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):  0.6251
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.886E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -4.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0464
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9869  (months      )
   Biowin4 (Primary Survey Model) :   2.8864  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0168
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3313
 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):  0.00118 Pa (8.87E-006 mm Hg)
  Log Koa (Koawin est  ): 10.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00254 
       Octanol/air (Koa) model:  0.00653 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0839 
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.343 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.6106 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.014 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.118E+005
      Log Koc:  5.048 

 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 = 4.030 (BCF = 1.071e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      812.8  hours   (33.87 days)
    Half-Life from Model Lake :       9014  hours   (375.6 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.89  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       0.00541         0.446        1000       
   Water     2.63            1.44e+003    1000       
   Soil      35.2            2.88e+003    1000       
   Sediment  62.1            1.3e+004     0          
     Persistence Time: 3.94e+003 hr

Click to predict properties on the Chemicalize site


Advertisement