ChemSpider 2D Image | (4-BENZYL-MORPHOLIN-2-YLMETHYL)-DIMETHYL-AMINE | C14H22N2O

(4-BENZYL-MORPHOLIN-2-YLMETHYL)-DIMETHYL-AMINE

  • Molecular FormulaC14H22N2O
  • Average mass234.337 Da
  • Monoisotopic mass234.173218 Da
  • ChemSpider ID8189850

More details:

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

(4-BENZYL-MORPHOLIN-2-YLMETHYL)-DIMETHYL-AMINE
1-(4-Benzyl-2-morpholinyl)-N,N-dimethylmethanamin [German] [ACD/IUPAC Name]
1-(4-Benzyl-2-morpholinyl)-N,N-dimethylmethanamine [ACD/IUPAC Name]
1-(4-Benzyl-2-morpholinyl)-N,N-diméthylméthanamine [French] [ACD/IUPAC Name]
122894-38-6 [RN]
2-Morpholinemethanamine, N,N-dimethyl-4-(phenylmethyl)- [ACD/Index Name]
(4-Benzylmorpholin-2-yl)-N,N-dimethylmethanamine
(4-Benzylmorpholin-2-ylmethyl)dimethylamine
(4-Benzyl-morpholin-2-ylmethyl)dimethylamine
[(4-BENZYLMORPHOLIN-2-YL)METHYL]DIMETHYLAMINE
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: 313.3±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.4±3.0 kJ/mol
    Flash Point: 87.7±19.5 °C
    Index of Refraction: 1.530
    Molar Refractivity: 70.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.22
    ACD/LogD (pH 5.5): -1.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.85
    Polar Surface Area: 16 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 228.2±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000119  (Modified Grain method)
    Subcooled liquid VP: 0.000585 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):  4.247e+004
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3197e+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 :   1.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.640E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -9.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0062
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1850  (months      )
   Biowin4 (Primary Survey Model) :   2.9288  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0460
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2909
 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):  0.078 Pa (0.000585 mm Hg)
  Log Koa (Koawin est  ): 10.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E-005 
       Octanol/air (Koa) model:  0.00432 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00139 
       Mackay model           :  0.00307 
       Octanol/air (Koa) model:  0.257 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.7421 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  985.9
      Log Koc:  2.994 

 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.739E+007  hours   (2.808E+006 days)
    Half-Life from Model Lake : 7.351E+008  hours   (3.063E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000141        1.14         1000       
   Water     43.5            1.44e+003    1000       
   Soil      56.4            2.88e+003    1000       
   Sediment  0.0927          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement