ChemSpider 2D Image | WIN 56,098 | C30H28N2O2

WIN 56,098

  • Molecular FormulaC30H28N2O2
  • Average mass448.556 Da
  • Monoisotopic mass448.215088 Da
  • ChemSpider ID7979481

More details:






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

9-Anthryl{2-methyl-1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl}methanon [German] [ACD/IUPAC Name]
9-Anthryl{2-methyl-1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl}methanone [ACD/IUPAC Name]
9-Anthryl{2-méthyl-1-[2-(4-morpholinyl)éthyl]-1H-indol-3-yl}méthanone [French] [ACD/IUPAC Name]
anthracen-9-yl{2-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-indol-3-yl}methanone
Methanone, 9-anthracenyl[2-methyl-1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl]- [ACD/Index Name]
WIN 56,098 [Wiki]
Anthracen-9-yl-[2-methyl-1-(2-morpholin-4-yl-ethyl)-1H-indol-3-yl]-methanone

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 661.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 353.8±31.5 °C
Index of Refraction: 1.657
Molar Refractivity: 135.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 408.25
ACD/KOC (pH 5.5): 928.23
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 10143.94
ACD/KOC (pH 7.4): 23063.85
Polar Surface Area: 34 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 368.4±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-014  (Modified Grain method)
    Subcooled liquid VP: 1.5E-011 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):  0.009669
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.776E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -13.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0429
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8471  (months      )
   Biowin4 (Primary Survey Model) :   2.8121  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2619
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9284
 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):  2E-009 Pa (1.5E-011 mm Hg)
  Log Koa (Koawin est  ): 19.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+003 
       Octanol/air (Koa) model:  1.73E+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 = 343.2479 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.436 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    :  4.258E+006
      Log Koc:  6.629 

 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 = 3.054 (BCF = 1132)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.839E+012  hours   (1.6E+011 days)
    Half-Life from Model Lake : 4.188E+013  hours   (1.745E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       9.48e-005       0.748        1000       
   Water     2.48            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  46.8            1.3e+004     0          
     Persistence Time: 5.16e+003 hr




                    

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