ChemSpider 2D Image | 2,2-Dimethyl-1-morpholinopropan-1-one | C9H17NO2

2,2-Dimethyl-1-morpholinopropan-1-one

  • Molecular FormulaC9H17NO2
  • Average mass171.237 Da
  • Monoisotopic mass171.125931 Da
  • ChemSpider ID463413

More details:

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

1-Propanone, 2,2-dimethyl-1-(4-morpholinyl)- [ACD/Index Name]
2,2-Dimethyl-1-(4-morpholinyl)-1-propanon [German] [ACD/IUPAC Name]
2,2-Dimethyl-1-(4-morpholinyl)-1-propanone [ACD/IUPAC Name]
2,2-Diméthyl-1-(4-morpholinyl)-1-propanone [French] [ACD/IUPAC Name]
2,2-Dimethyl-1-morpholinopropan-1-one
70414-49-2 [RN]
2,2-DIMETHYL-1-(MORPHOLIN-4-YL)PROPAN-1-ONE
2,2-dimethyl-1-(morpholin-4-yl)propan-1-one(wxc04423)
2,2-dimethyl-1-morpholin-4-ylpropan-1-one
2,2-Dimethylpropionic acid, morpholide
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 282.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 124.3±25.4 °C
Index of Refraction: 1.463
Molar Refractivity: 46.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 2.97
ACD/KOC (pH 5.5): 75.92
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 2.97
ACD/KOC (pH 7.4): 75.92
Polar Surface Area: 30 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 169.4±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0118  (Modified Grain method)
    Subcooled liquid VP: 0.0198 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):  2.313e+004
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1173e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -7.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3449
   Biowin2 (Non-Linear Model)     :   0.1319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5457  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4786
   Biowin6 (MITI Non-Linear Model):   0.4413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0420
 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):  2.64 Pa (0.0198 mm Hg)
  Log Koa (Koawin est  ): 7.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-006 
       Octanol/air (Koa) model:  2.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.1E-005 
       Mackay model           :  9.09E-005 
       Octanol/air (Koa) model:  0.00172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.4126 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.08
      Log Koc:  1.232 

 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: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.868E+005  hours   (3.695E+004 days)
    Half-Life from Model Lake : 9.674E+006  hours   (4.031E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0114          4.47         1000       
   Water     44.7            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 978 hr

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