ChemSpider 2D Image | 3-(4-Morpholinyl)-N-(1-naphthylmethyl)-1-propanamine | C18H24N2O

3-(4-Morpholinyl)-N-(1-naphthylmethyl)-1-propanamine

  • Molecular FormulaC18H24N2O
  • Average mass284.396 Da
  • Monoisotopic mass284.188873 Da
  • ChemSpider ID1535456

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

3-(4-Morpholinyl)-N-(1-naphthylmethyl)-1-propanamin [German] [ACD/IUPAC Name]
3-(4-Morpholinyl)-N-(1-naphthylmethyl)-1-propanamine [ACD/IUPAC Name]
3-(4-Morpholinyl)-N-(1-naphtylméthyl)-1-propanamine [French] [ACD/IUPAC Name]
3-(Morpholin-4-yl)-N-(1-naphthylmethyl)propan-1-amine
3-morpholino-N-(naphthalen-1-ylmethyl)propan-1-amine
4-Morpholinepropanamine, N-(1-naphthalenylmethyl)- [ACD/Index Name]
626207-99-6 [RN]
(3-morpholin-4-ylpropyl)(naphthylmethyl)amine
(3-Morpholin-4-yl-propyl)-naphthalen-1-ylmethyl-am
(3-Morpholin-4-yl-propyl)-naphthalen-1-ylmethyl-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05276486 [DBID]
MFCD03701720 [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: 446.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 224.0±25.9 °C
    Index of Refraction: 1.586
    Molar Refractivity: 88.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): -0.90
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 1.45
    ACD/KOC (pH 7.4): 13.28
    Polar Surface Area: 25 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 262.8±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-007  (Modified Grain method)
    Subcooled liquid VP: 5.09E-006 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):  1101
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4319.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.075E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -10.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2134
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3316  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1830  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0449
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3962
 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):  0.000679 Pa (5.09E-006 mm Hg)
  Log Koa (Koawin est  ): 13.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00442 
       Octanol/air (Koa) model:  2.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.138 
       Mackay model           :  0.261 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.9590 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.651 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.929E+004
      Log Koc:  4.285 

 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 = 1.235 (BCF = 17.17)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.258E+009  hours   (5.241E+007 days)
    Half-Life from Model Lake : 1.372E+010  hours   (5.717E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       7.73e-006       0.888        1000       
   Water     15.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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