ChemSpider 2D Image | 3-(4-Chlorophenyl)-1-(4-morpholinyl)-2-phenyl-3-hexanol | C22H28ClNO2

3-(4-Chlorophenyl)-1-(4-morpholinyl)-2-phenyl-3-hexanol

  • Molecular FormulaC22H28ClNO2
  • Average mass373.916 Da
  • Monoisotopic mass373.180847 Da
  • ChemSpider ID3404361

More details:

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

3-(4-Chlorophenyl)-1-(4-morpholinyl)-2-phenyl-3-hexanol [ACD/IUPAC Name]
3-(4-Chlorophényl)-1-(4-morpholinyl)-2-phényl-3-hexanol [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-1-(4-morpholinyl)-2-phenyl-3-hexanol [German] [ACD/IUPAC Name]
4-Morpholinepropanol, α-(4-chlorophenyl)-β-phenyl-α-propyl- [ACD/Index Name]
3-(4-chlorophenyl)-1-morpholin-4-yl-2-phenylhexan-3-ol

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

EU-0032450 [DBID]
MLS000522846 [DBID]
SMR000128112 [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: 506.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 260.2±30.1 °C
Index of Refraction: 1.570
Molar Refractivity: 106.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 64.36
ACD/KOC (pH 5.5): 264.32
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1359.89
ACD/KOC (pH 7.4): 5584.64
Polar Surface Area: 33 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 324.6±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-011  (Modified Grain method)
    Subcooled liquid VP: 3.52E-009 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):  6.255
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.606 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.663E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -11.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1667
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6378  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6281  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1181
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4362
 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):  4.69E-007 Pa (3.52E-009 mm Hg)
  Log Koa (Koawin est  ): 15.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39 
       Octanol/air (Koa) model:  1.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.6637 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.525E+004
      Log Koc:  4.183 

 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 = 2.779 (BCF = 601)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.221E+009  hours   (2.592E+008 days)
    Half-Life from Model Lake : 6.786E+010  hours   (2.828E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       9.05e-005       1.49         1000       
   Water     3.57            4.32e+003    1000       
   Soil      90.7            8.64e+003    1000       
   Sediment  5.7             3.89e+004    0          
     Persistence Time: 8.56e+003 hr

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