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Search term: MF = 'C_{23}H_{21}N'
ChemSpider 2D Image | 2-(1,1-Diphenylethyl)-3-methyl-1H-indole | C23H21N

2-(1,1-Diphenylethyl)-3-methyl-1H-indole

  • Molecular FormulaC23H21N
  • Average mass311.419 Da
  • Monoisotopic mass311.167389 Da
  • ChemSpider ID223451

More details:

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

1H-Indole, 2-(1,1-diphenylethyl)-3-methyl- [ACD/Index Name]
2-(1,1-Diphenylethyl)-3-methyl-1H-indol [German] [ACD/IUPAC Name]
2-(1,1-Diphenylethyl)-3-methyl-1H-indole [ACD/IUPAC Name]
2-(1,1-Diphényléthyl)-3-méthyl-1H-indole [French] [ACD/IUPAC Name]

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

NCIOpen2_008678 [DBID]
NSC79633 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 472.7±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 204.6±12.7 °C
Index of Refraction: 1.649
Molar Refractivity: 101.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 6.18
ACD/BCF (pH 5.5): 29450.35
ACD/KOC (pH 5.5): 55024.94
ACD/LogD (pH 7.4): 6.18
ACD/BCF (pH 7.4): 29450.35
ACD/KOC (pH 7.4): 55024.94
Polar Surface Area: 16 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 278.0±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-009  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  0.03401
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.314E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -6.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7262
   Biowin2 (Non-Linear Model)     :   0.7386
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2680  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1862  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0102
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8491
 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):  3.53E-005 Pa (2.65E-007 mm Hg)
  Log Koa (Koawin est  ): 12.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  1.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.754 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.8948 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.071E+006
      Log Koc:  6.849 

 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 = 4.250 (BCF = 1.78e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.107E+005  hours   (4614 days)
    Half-Life from Model Lake : 1.208E+006  hours   (5.034E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.55  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       0.0176          1.23         1000       
   Water     2.72            900          1000       
   Soil      32.9            1.8e+003     1000       
   Sediment  64.3            8.1e+003     0          
     Persistence Time: 2.91e+003 hr

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