ChemSpider 2D Image | 1,8,8-Trimethyl-3-(4-morpholinylmethyl)-3-azabicyclo[3.2.1]octane-2,4-dione | C15H24N2O3

1,8,8-Trimethyl-3-(4-morpholinylmethyl)-3-azabicyclo[3.2.1]octane-2,4-dione

  • Molecular FormulaC15H24N2O3
  • Average mass280.363 Da
  • Monoisotopic mass280.178680 Da
  • ChemSpider ID14770

More details:






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

1,8,8-Trimethyl-3-(4-morpholinylmethyl)-3-azabicyclo[3.2.1]octan-2,4-dion [German] [ACD/IUPAC Name]
1,8,8-Trimethyl-3-(4-morpholinylmethyl)-3-azabicyclo[3.2.1]octane-2,4-dione [ACD/IUPAC Name]
1,8,8-Triméthyl-3-(4-morpholinylméthyl)-3-azabicyclo[3.2.1]octane-2,4-dione [French] [ACD/IUPAC Name]
1,8,8-Trimethyl-3-morpholin-4-ylmethyl-3-aza-bicyclo[3.2.1]octane-2,4-dione
3-Azabicyclo[3.2.1]octane-2,4-dione, 1,8,8-trimethyl-3-(4-morpholinylmethyl)- [ACD/Index Name]
1,8,8-trimethyl-3-(morpholin-4-ylmethyl)-3-azabicyclo[3.2.1]octane-2,4-dione
1687-80-5 [RN]
3-Azabicyclo(3.2.1)octane-2,4-dione, 1,8,8-trimethyl-3-(4-morpholinylmethyl)-
3-AZABICYCLO[3.2.1]OCTANE-2,4-DIONE,1,8,8-TRIMETHYL-3-(4-MORPHOLINYLMETHYL)-
5,8,8-trimethyl-3-(morpholin-4-ylmethyl)-3-azabicyclo[3.2.1]octane-2,4-dione
More...

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

BAS 00219425 [DBID]
BRN 0620713 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 419.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.2±24.6 °C
Index of Refraction: 1.526
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 7.16
ACD/KOC (pH 5.5): 121.79
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.29
ACD/KOC (pH 7.4): 209.07
Polar Surface Area: 50 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 242.4±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) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-008  (Modified Grain method)
    Subcooled liquid VP: 5.23E-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):  960.6
       log Kow used: -0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7615e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.879E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -8.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3064
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8919  (months      )
   Biowin4 (Primary Survey Model) :   2.8386  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1114
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0578
 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):  6.97E-005 Pa (5.23E-007 mm Hg)
  Log Koa (Koawin est  ): 8.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.043 
       Octanol/air (Koa) model:  3.24E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.608 
       Mackay model           :  0.775 
       Octanol/air (Koa) model:  0.00258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.4411 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168.2
      Log Koc:  2.226 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.808E+006  hours   (2.837E+005 days)
    Half-Life from Model Lake : 7.427E+007  hours   (3.095E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00492         1.35         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0966          1.3e+004     0          
     Persistence Time: 1.14e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement