ChemSpider 2D Image | (4-Methoxy-3-morpholin-4-ylmethyl-phenyl)-phenyl-methanone | C19H21NO3

(4-Methoxy-3-morpholin-4-ylmethyl-phenyl)-phenyl-methanone

  • Molecular FormulaC19H21NO3
  • Average mass311.375 Da
  • Monoisotopic mass311.152130 Da
  • ChemSpider ID38952

More details:

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

(4-Methoxy-3-morpholin-4-ylmethyl-phenyl)-phenyl-methanone
[4-Methoxy-3-(4-morpholinylmethyl)phenyl](phenyl)methanon [German] [ACD/IUPAC Name]
[4-Methoxy-3-(4-morpholinylmethyl)phenyl](phenyl)methanone [ACD/IUPAC Name]
[4-Méthoxy-3-(4-morpholinylméthyl)phényl](phényl)méthanone [French] [ACD/IUPAC Name]
[4-methoxy-3-(morpholin-4-ylmethyl)phenyl](phenyl)methanone
Methanone, [4-methoxy-3-(4-morpholinylmethyl)phenyl]phenyl- [ACD/Index Name]
[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-phenylmethanone
215595-67-8 [RN]
4-[(5-BENZOYL-2-METHOXYPHENYL)METHYL]MORPHOLINE
4-methoxy-3-(morpholin-4-ylmethyl)phenyl phenyl ketone

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

BAS 00327258 [DBID]
CBDivE_004993 [DBID]
ChemDiv3_000248 [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: 458.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 231.2±28.7 °C
    Index of Refraction: 1.578
    Molar Refractivity: 89.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 8.84
    ACD/KOC (pH 5.5): 113.14
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 32.57
    ACD/KOC (pH 7.4): 417.04
    Polar Surface Area: 39 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 269.0±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-008  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  652.6
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1646.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.054E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -10.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3135
   Biowin2 (Non-Linear Model)     :   0.0302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1890  (months      )
   Biowin4 (Primary Survey Model) :   3.1605  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1047
   Biowin6 (MITI Non-Linear Model):   0.0307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8221
 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):  0.000297 Pa (2.23E-006 mm Hg)
  Log Koa (Koawin est  ): 13.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  5.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.267 
       Mackay model           :  0.447 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.9948 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1233
      Log Koc:  3.091 

 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 = 0.458 (BCF = 2.87)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.397E+009  hours   (9.988E+007 days)
    Half-Life from Model Lake : 2.615E+010  hours   (1.09E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       3.52e-006       1.46         1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.139           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

    Click to predict properties on the Chemicalize site


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