ChemSpider 2D Image | 3-NAPHTHOYLINDOLE | C19H13NO

3-NAPHTHOYLINDOLE

  • Molecular FormulaC19H13NO
  • Average mass271.313 Da
  • Monoisotopic mass271.099701 Da
  • ChemSpider ID8531277

More details:

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

(1H-Indol-3-yl)-naphthalen-1-yl-methanone
109555-87-5 [RN]
1H-Indol-3-yl(1-naphthyl)methanon [German] [ACD/IUPAC Name]
1H-Indol-3-yl(1-naphthyl)methanone [ACD/IUPAC Name]
1H-Indol-3-yl(1-naphtyl)méthanone [French] [ACD/IUPAC Name]
1H-indol-3-yl-1-naphthalenyl-methanone
1'-Naphthoyl Indole
3-(NAPHTHALENE-1-CARBONYL)-1H-INDOLE
3-NAPHTHOYLINDOLE
Methanone, 1H-indol-3-yl-1-naphthalenyl- [ACD/Index Name]
More...

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

56CC3I2OAK [DBID]
CCRIS 4693 [DBID]
UNII:56CC3I2OAK [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 512.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 264.0±30.0 °C
Index of Refraction: 1.738
Molar Refractivity: 86.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1886.07
ACD/KOC (pH 5.5): 7695.59
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1886.07
ACD/KOC (pH 7.4): 7695.59
Polar Surface Area: 33 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 214.1±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-009  (Modified Grain method)
    Subcooled liquid VP: 3E-007 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):  0.2509
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.619E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -8.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6252
   Biowin2 (Non-Linear Model)     :   0.2147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4341  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1213
   Biowin6 (MITI Non-Linear Model):   0.0460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7010
 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):  4E-005 Pa (3E-007 mm Hg)
  Log Koa (Koawin est  ): 13.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.075 
       Octanol/air (Koa) model:  4.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.73 
       Mackay model           :  0.857 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.0754 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.507E+004
      Log Koc:  4.875 

 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 = 1.836 (BCF = 68.61)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.091E+007  hours   (1.288E+006 days)
    Half-Life from Model Lake : 3.372E+008  hours   (1.405E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.000994        1.6          1000       
   Water     10.4            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  5.92            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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