ChemSpider 2D Image | Cyclohex-3-enylmethyl-(2-morpholin-4-yl-ethyl)-amine | C13H24N2O

Cyclohex-3-enylmethyl-(2-morpholin-4-yl-ethyl)-amine

  • Molecular FormulaC13H24N2O
  • Average mass224.342 Da
  • Monoisotopic mass224.188858 Da
  • ChemSpider ID2404445

More details:

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

(CYCLOHEX-3-EN-1-YLMETHYL)[2-(MORPHOLIN-4-YL)ETHYL]AMINE
[(CYCLOHEX-3-EN-1-YL)METHYL][2-(MORPHOLIN-4-YL)ETHYL]AMINE
4-Morpholineethanamine, N-(3-cyclohexen-1-ylmethyl)- [ACD/Index Name]
626209-46-9 [RN]
Cyclohex-3-enylmethyl-(2-morpholin-4-yl-ethyl)-amine
N-(3-Cyclohexen-1-ylmethyl)-2-(4-morpholinyl)ethanamin [German] [ACD/IUPAC Name]
N-(3-Cyclohexen-1-ylmethyl)-2-(4-morpholinyl)ethanamine [ACD/IUPAC Name]
N-(3-Cyclohexén-1-ylméthyl)-2-(4-morpholinyl)éthanamine [French] [ACD/IUPAC Name]
(cyclohex-3-en-1-ylmethyl)(2-morpholin-4-ylethyl)amine
4-morpholineethanamine, N-(3-cyclohexen-1-ylmethyl)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03724748 [DBID]
BAS 05438536 [DBID]
MFCD02656608 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 331.8±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.5±3.0 kJ/mol
    Flash Point: 154.5±22.3 °C
    Index of Refraction: 1.497
    Molar Refractivity: 66.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): -1.90
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 25 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 34.9±3.0 dyne/cm
    Molar Volume: 227.2±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000188  (Modified Grain method)
    Subcooled liquid VP: 0.000832 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):  1.213e+004
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1678e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-010  atm-m3/mole
   Group Method:   3.46E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.575E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -8.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2419
   Biowin2 (Non-Linear Model)     :   0.0088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3058
   Biowin6 (MITI Non-Linear Model):   0.0902
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1885
 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):  0.111 Pa (0.000832 mm Hg)
  Log Koa (Koawin est  ): 9.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E-005 
       Octanol/air (Koa) model:  0.00181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000976 
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.5919 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.705 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  922.7
      Log Koc:  2.965 

 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 = 0.596 (BCF = 3.947)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.535E+009  hours   (1.056E+008 days)
    Half-Life from Model Lake : 2.765E+010  hours   (1.152E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       3.74e-006       0.528        1000       
   Water     29.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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