ChemSpider 2D Image | 2-(4-Morpholinyl)-N-(1-naphthylmethyl)ethanamine | C17H22N2O

2-(4-Morpholinyl)-N-(1-naphthylmethyl)ethanamine

  • Molecular FormulaC17H22N2O
  • Average mass270.369 Da
  • Monoisotopic mass270.173218 Da
  • ChemSpider ID578790

More details:






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

2-(4-Morpholinyl)-N-(1-naphthylmethyl)ethanamin [German] [ACD/IUPAC Name]
2-(4-Morpholinyl)-N-(1-naphthylmethyl)ethanamine [ACD/IUPAC Name]
2-(4-Morpholinyl)-N-(1-naphtylméthyl)éthanamine [French] [ACD/IUPAC Name]
2-(Morpholin-4-yl)-N-(1-naphthylmethyl)ethanamine
4-Morpholineethanamine, N-(1-naphthalenylmethyl)- [ACD/Index Name]
(2-Morpholin-4-yl-ethyl)-naphthalen-1-ylmethyl-amine
[2-(MORPHOLIN-4-YL)ETHYL](NAPHTHALEN-1-YLMETHYL)AMINE
[2-(MORPHOLIN-4-YL)ETHYL][(NAPHTHALEN-1-YL)METHYL]AMINE
2-(morpholin-4-yl)-N-(naphthalen-1-ylmethyl)ethanamine
2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)ethanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12418110 [DBID]
MLS000082275 [DBID]
SMR000046328 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 429.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 213.2±24.6 °C
Index of Refraction: 1.593
Molar Refractivity: 83.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): -0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 3.09
ACD/KOC (pH 7.4): 31.02
Polar Surface Area: 25 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 246.3±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-007  (Modified Grain method)
    Subcooled liquid VP: 9.75E-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):  3477
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.423E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -10.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2200
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2032  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0373
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4222
 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):  0.0013 Pa (9.75E-006 mm Hg)
  Log Koa (Koawin est  ): 12.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00231 
       Octanol/air (Koa) model:  1.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0769 
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.5460 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.782 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.046E+004
      Log Koc:  4.019 

 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 = 0.857 (BCF = 7.188)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.629E+009  hours   (6.787E+007 days)
    Half-Life from Model Lake : 1.777E+010  hours   (7.404E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       6.2e-006        0.893        1000       
   Water     22.7            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 1.43e+003 hr




                    

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