ChemSpider 2D Image | 1-(5,7-Dimethyl-2,3-diphenyl-1H-indol-1-yl)-3-(4-morpholinyl)-2-propanol | C29H32N2O2

1-(5,7-Dimethyl-2,3-diphenyl-1H-indol-1-yl)-3-(4-morpholinyl)-2-propanol

  • Molecular FormulaC29H32N2O2
  • Average mass440.577 Da
  • Monoisotopic mass440.246368 Da
  • ChemSpider ID3545924

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

1-(5,7-Dimethyl-2,3-diphenyl-1H-indol-1-yl)-3-(4-morpholinyl)-2-propanol [ACD/IUPAC Name]
1-(5,7-Dimethyl-2,3-diphenyl-1H-indol-1-yl)-3-(4-morpholinyl)-2-propanol [German] [ACD/IUPAC Name]
1-(5,7-Diméthyl-2,3-diphényl-1H-indol-1-yl)-3-(4-morpholinyl)-2-propanol [French] [ACD/IUPAC Name]
1-(5,7-dimethyl-2,3-diphenyl-1H-indol-1-yl)-3-(morpholin-4-yl)propan-2-ol
1H-Indole-1-ethanol, 5,7-dimethyl-α-(4-morpholinylmethyl)-2,3-diphenyl- [ACD/Index Name]
(2R)-1-(5,7-dimethyl-2,3-diphenylindol-1-yl)-3-morpholin-4-ylpropan-2-ol
1-(5,7-dimethyl-2,3-diphenylindol-1-yl)-3-morpholin-4-ylpropan-2-ol
1-(5,7-Dimethyl-2,3-diphenyl-indol-1-yl)-3-morpholin-4-yl-propan-2-ol
1-(5,7-dimethyl-2,3-diphenylindolyl)-3-morpholin-4-ylpropan-2-ol
315247-77-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15128117 [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: 428.4±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 212.9±28.4 °C
    Index of Refraction: 1.618
    Molar Refractivity: 133.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.26
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1005.34
    ACD/KOC (pH 5.5): 2420.30
    ACD/LogD (pH 7.4): 5.62
    ACD/BCF (pH 7.4): 10590.81
    ACD/KOC (pH 7.4): 25496.74
    Polar Surface Area: 38 Å2
    Polarizability: 52.8±0.5 10-24cm3
    Surface Tension: 43.9±7.0 dyne/cm
    Molar Volume: 380.1±7.0 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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-017  (Modified Grain method)
    Subcooled liquid VP: 3.82E-014 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):  0.358
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.328E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -14.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5094
   Biowin2 (Non-Linear Model)     :   0.0461
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0163  (months      )
   Biowin4 (Primary Survey Model) :   2.9165  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2122
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4095
 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):  5.09E-012 Pa (3.82E-014 mm Hg)
  Log Koa (Koawin est  ): 20.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89E+005 
       Octanol/air (Koa) model:  6.25E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 370.1111 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.808 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.085E+006
      Log Koc:  6.035 

 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 = 2.876 (BCF = 751.1)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.138E+013  hours   (1.724E+012 days)
    Half-Life from Model Lake : 4.514E+014  hours   (1.881E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.00299         0.694        1000       
   Water     4.46            1.44e+003    1000       
   Soil      58              2.88e+003    1000       
   Sediment  37.5            1.3e+004     0          
     Persistence Time: 3.8e+003 hr

    Click to predict properties on the Chemicalize site


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