ChemSpider 2D Image | 2-[3-(4-Methylphenyl)adamantan-1-yl]-1H-indole | C25H27N

2-[3-(4-Methylphenyl)adamantan-1-yl]-1H-indole

  • Molecular FormulaC25H27N
  • Average mass341.489 Da
  • Monoisotopic mass341.214355 Da
  • ChemSpider ID4342714

More details:

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

1H-Indole, 2-[3-(4-methylphenyl)tricyclo[3.3.1.13,7]dec-1-yl]- [ACD/Index Name]
2-[3-(4-Methylphenyl)adamantan-1-yl]-1H-indol [German] [ACD/IUPAC Name]
2-[3-(4-Methylphenyl)adamantan-1-yl]-1H-indole [ACD/IUPAC Name]
2-[3-(4-Méthylphényl)adamantan-1-yl]-1H-indole [French] [ACD/IUPAC Name]
2-[(5R,7S)-3-(4-methylphenyl)tricyclo[3.3.1.13,7]dec-1-yl]-1H-indole
2-[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]-1H-indole
2-[3-(4-methylphenyl)-1-adamantyl]-1H-indole
326018-25-1 [RN]
AC1NQ600
AGN-PC-0K21YC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/08706005 [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: 521.2±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 226.5±16.9 °C
    Index of Refraction: 1.679
    Molar Refractivity: 108.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 7.31
    ACD/LogD (pH 5.5): 6.92
    ACD/BCF (pH 5.5): 107070.60
    ACD/KOC (pH 5.5): 138617.03
    ACD/LogD (pH 7.4): 6.92
    ACD/BCF (pH 7.4): 107070.60
    ACD/KOC (pH 7.4): 138617.03
    Polar Surface Area: 16 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 286.0±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) =  7.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-009  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  0.001283
       log Kow used: 7.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00011709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.56E-008  atm-m3/mole
   Group Method:   1.44E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.829E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.89  (KowWin est)
  Log Kaw used:  -5.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2718
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9454  (months      )
   Biowin4 (Primary Survey Model) :   2.9796  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0901
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7042
 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):  1.8E-005 Pa (1.35E-007 mm Hg)
  Log Koa (Koawin est  ): 13.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  4.88 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.9411 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.894 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.213E+007
      Log Koc:  7.345 

 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 = 3.595 (BCF = 3940)
       log Kow used: 7.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.514E+005  hours   (3.131E+004 days)
    Half-Life from Model Lake : 8.197E+006  hours   (3.415E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00812         1.16         1000       
   Water     1.34            1.44e+003    1000       
   Soil      33.6            2.88e+003    1000       
   Sediment  65.1            1.3e+004     0          
     Persistence Time: 5.05e+003 hr

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