ChemSpider 2D Image | 4-(4-Methoxyphenyl)morpholine | C11H15NO2

4-(4-Methoxyphenyl)morpholine

  • Molecular FormulaC11H15NO2
  • Average mass193.242 Da
  • Monoisotopic mass193.110275 Da
  • ChemSpider ID345571

More details:

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

27347-14-4 [RN]
4-(4-Methoxyphenyl)morpholin [German] [ACD/IUPAC Name]
4-(4-Methoxyphenyl)morpholine [ACD/IUPAC Name]
4-(4-Methoxy-phenyl)-morpholine
4-(4-Méthoxyphényl)morpholine [French] [ACD/IUPAC Name]
4-(4-methoxyphenyl)morpholine|4-(4-METHOXY-PHENYL)-MORPHOLINE
MFCD00222002 [MDL number]
Morpholine, 4-(4-methoxyphenyl)- [ACD/Index Name]
[27347-14-4] [RN]
34785-11-0 [RN]
More...

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

AIDS150182 [DBID]
AIDS-150182 [DBID]
BAS 01509749 [DBID]
NCI60_031192 [DBID]
NSC686502 [DBID]
ZINC00297059 [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: 335.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.9±3.0 kJ/mol
    Flash Point: 141.6±15.1 °C
    Index of Refraction: 1.532
    Molar Refractivity: 54.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.16
    ACD/LogD (pH 5.5): 0.83
    ACD/BCF (pH 5.5): 1.87
    ACD/KOC (pH 5.5): 37.90
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 6.48
    ACD/KOC (pH 7.4): 131.44
    Polar Surface Area: 22 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 38.3±3.0 dyne/cm
    Molar Volume: 176.7±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00159  (Modified Grain method)
    Subcooled liquid VP: 0.00444 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):  1210
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.341E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -5.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2348
   Biowin2 (Non-Linear Model)     :   0.0415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3613
   Biowin6 (MITI Non-Linear Model):   0.2260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2594
 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):  0.592 Pa (0.00444 mm Hg)
  Log Koa (Koawin est  ): 7.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E-006 
       Octanol/air (Koa) model:  1.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000183 
       Mackay model           :  0.000405 
       Octanol/air (Koa) model:  0.001 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.4196 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.83
      Log Koc:  1.359 

 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 = 0.736 (BCF = 5.443)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.346E+004  hours   (977.4 days)
    Half-Life from Model Lake :  2.56E+005  hours   (1.067E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.0654          1.27         1000       
   Water     32.2            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 837 hr

    Click to predict properties on the Chemicalize site


    Advertisement