ChemSpider 2D Image | 5,5-Dimethyl-3-(morpholin-4-ylamino)-cyclohex-2-enone | C12H20N2O2

5,5-Dimethyl-3-(morpholin-4-ylamino)-cyclohex-2-enone

  • Molecular FormulaC12H20N2O2
  • Average mass224.299 Da
  • Monoisotopic mass224.152481 Da
  • ChemSpider ID671723

More details:

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

2-Cyclohexen-1-one, 5,5-dimethyl-3-(4-morpholinylamino)- [ACD/Index Name]
5,5-Dimethyl-3-(4-morpholinylamino)-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
5,5-Dimethyl-3-(4-morpholinylamino)-2-cyclohexen-1-one [ACD/IUPAC Name]
5,5-Diméthyl-3-(4-morpholinylamino)-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
5,5-dimethyl-3-(morpholin-4-ylamino)cyclohex-2-en-1-one
5,5-Dimethyl-3-(morpholin-4-ylamino)-cyclohex-2-enone
114640-92-5 [RN]
5,5-dimethyl-3-[(morpholin-4-yl)amino]cyclohex-2-en-1-one
5766-04-1 [RN]
AC1LGB4J
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12341136 [DBID]
BAS 01257385 [DBID]
TimTec1_007030 [DBID]
ZINC00246969 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 329.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.2±3.0 kJ/mol
    Flash Point: 153.2±30.7 °C
    Index of Refraction: 1.537
    Molar Refractivity: 62.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.24
    ACD/LogD (pH 5.5): -0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.68
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.51
    ACD/KOC (pH 7.4): 43.24
    Polar Surface Area: 42 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 42.5±5.0 dyne/cm
    Molar Volume: 200.5±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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000354 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):  2.29e+004
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.619E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -10.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1163
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4602  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0159
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1000
 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):  0.0472 Pa (0.000354 mm Hg)
  Log Koa (Koawin est  ): 10.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36E-005 
       Octanol/air (Koa) model:  0.00728 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00229 
       Mackay model           :  0.00506 
       Octanol/air (Koa) model:  0.368 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.0900 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.686 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00367 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.7
      Log Koc:  1.754 

 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: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.015E+008  hours   (2.923E+007 days)
    Half-Life from Model Lake : 7.653E+009  hours   (3.189E+008 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       1.73e-005       1.3          1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr

    Click to predict properties on the Chemicalize site


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