ChemSpider 2D Image | N-[4-(Methylsulfanyl)benzyl]-4-(4-morpholinyl)aniline | C18H22N2OS

N-[4-(Methylsulfanyl)benzyl]-4-(4-morpholinyl)aniline

  • Molecular FormulaC18H22N2OS
  • Average mass314.445 Da
  • Monoisotopic mass314.145294 Da
  • ChemSpider ID814840

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

Benzenemethanamine, 4-(methylthio)-N-[4-(4-morpholinyl)phenyl]- [ACD/Index Name]
N-[4-(Methylsulfanyl)benzyl]-4-(4-morpholinyl)anilin [German] [ACD/IUPAC Name]
N-[4-(Methylsulfanyl)benzyl]-4-(4-morpholinyl)aniline [ACD/IUPAC Name]
N-[4-(Méthylsulfanyl)benzyl]-4-(4-morpholinyl)aniline [French] [ACD/IUPAC Name]
(4-Methylsulfanyl-benzyl)-(4-morpholin-4-yl-phenyl)-amine
[4-(methylthio)benzyl](4-morpholin-4-ylphenyl)amine
717892-72-3 [RN]
AC1LIPBF
AGN-PC-0JY9J2
AKOS001477398
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42889400 [DBID]
ZINC00529079 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 509.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 261.8±30.1 °C
    Index of Refraction: 1.638
    Molar Refractivity: 94.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 9.26
    ACD/KOC (pH 5.5): 68.34
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 176.03
    ACD/KOC (pH 7.4): 1299.24
    Polar Surface Area: 50 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 53.7±5.0 dyne/cm
    Molar Volume: 263.0±5.0 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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-008  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  12.06
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.496E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -10.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1885
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1059  (months      )
   Biowin4 (Primary Survey Model) :   2.9879  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3750
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1042
 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):  0.000183 Pa (1.37E-006 mm Hg)
  Log Koa (Koawin est  ): 13.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  14.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.372 
       Mackay model           :  0.568 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.5660 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.063 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.47 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9493
      Log Koc:  3.977 

 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 = 1.935 (BCF = 86.19)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.703E+008  hours   (4.043E+007 days)
    Half-Life from Model Lake : 1.059E+010  hours   (4.41E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       9.15e-006       0.902        1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.658           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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