ChemSpider 2D Image | N-(4-Methylbenzyl)-4-(4-morpholinyl)aniline | C18H22N2O

N-(4-Methylbenzyl)-4-(4-morpholinyl)aniline

  • Molecular FormulaC18H22N2O
  • Average mass282.380 Da
  • Monoisotopic mass282.173218 Da
  • ChemSpider ID834048

More details:

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

(4-Methylbenzyl)(4-morpholin-4-ylphenyl)amine
(4-Methyl-benzyl)-(4-morpholin-4-yl-phenyl)-amine
Benzenemethanamine, 4-methyl-N-[4-(4-morpholinyl)phenyl]- [ACD/Index Name]
N-(4-Methylbenzyl)-4-(4-morpholinyl)anilin [German] [ACD/IUPAC Name]
N-(4-Methylbenzyl)-4-(4-morpholinyl)aniline [ACD/IUPAC Name]
N-(4-Méthylbenzyl)-4-(4-morpholinyl)aniline [French] [ACD/IUPAC Name]
(4-methylbenzyl)[4-(4-morpholinyl)phenyl]amine
[(4-methylphenyl)methyl](4-morpholin-4-ylphenyl)amine
353489-79-9 [RN]
AC1LISVJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2464/0104601 [DBID]
BAS 07018830 [DBID]
ZINC00570722 [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: 464.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 234.9±28.7 °C
Index of Refraction: 1.615
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 6.07
ACD/KOC (pH 5.5): 49.11
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 123.52
ACD/KOC (pH 7.4): 1000.13
Polar Surface Area: 25 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 249.2±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-007  (Modified Grain method)
    Subcooled liquid VP: 8.9E-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):  20.59
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.143 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.167E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -8.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1186
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1019  (months      )
   Biowin4 (Primary Survey Model) :   2.9657  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2386
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3964
 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):  0.00119 Pa (8.9E-006 mm Hg)
  Log Koa (Koawin est  ): 12.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00253 
       Octanol/air (Koa) model:  0.347 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0837 
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.6412 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.151 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4913
      Log Koc:  3.691 

 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 = 1.894 (BCF = 78.39)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.423E+007  hours   (1.01E+006 days)
    Half-Life from Model Lake : 2.644E+008  hours   (1.102E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.000218        0.905        1000       
   Water     9.51            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.59            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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