ChemSpider 2D Image | 4-(3-Methylphenyl)morpholine | C11H15NO

4-(3-Methylphenyl)morpholine

  • Molecular FormulaC11H15NO
  • Average mass177.243 Da
  • Monoisotopic mass177.115356 Da
  • ChemSpider ID1249276

More details:

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

4-(3-Methylphenyl)morpholin [German] [ACD/IUPAC Name]
4-(3-Methylphenyl)morpholine [ACD/IUPAC Name]
4-(3-Méthylphényl)morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-(3-methylphenyl)- [ACD/Index Name]
(S)-tert-Butyl 2-(((4-(3-(tert-butyl)phenyl)tetrahydro-2H-pyran-4-yl)amino)methyl)pyrrolidine-1-carboxylate
4-(3-METHYLPHENYL)MORPHOLINE|4-(3-METHYLPHENYL)MORPHOLINE
4-(m-tolyl)-morpholine
4474-14-0 [RN]
4-META-TOLYLMORPHOLINE
4-m-tolylmorpholine
More...

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

A3572/0151600 [DBID]
AO-080/43342623 [DBID]
ZINC01442511 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 309.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.0±3.0 kJ/mol
    Flash Point: 91.2±30.2 °C
    Index of Refraction: 1.538
    Molar Refractivity: 52.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 14.94
    ACD/KOC (pH 5.5): 207.52
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.11
    ACD/KOC (pH 7.4): 348.79
    Polar Surface Area: 12 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 169.0±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00521  (Modified Grain method)
    Subcooled liquid VP: 0.0106 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):  580
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9534.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.095E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -4.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1652
   Biowin2 (Non-Linear Model)     :   0.0101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2257  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2547
   Biowin6 (MITI Non-Linear Model):   0.1413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7296
 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):  1.41 Pa (0.0106 mm Hg)
  Log Koa (Koawin est  ): 6.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-006 
       Octanol/air (Koa) model:  1.98E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-005 
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  0.000158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.9550 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.009 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.95
      Log Koc:  1.716 

 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 = 1.095 (BCF = 12.44)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1204  hours   (50.18 days)
    Half-Life from Model Lake : 1.325E+004  hours   (552 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0519          0.934        1000       
   Water     25.5            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 886 hr

    Click to predict properties on the Chemicalize site


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