ChemSpider 2D Image | 3-Methyl-1,2-diphenyl-1H-indole | C21H17N

3-Methyl-1,2-diphenyl-1H-indole

  • Molecular FormulaC21H17N
  • Average mass283.366 Da
  • Monoisotopic mass283.136108 Da
  • ChemSpider ID1018778

More details:

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

1H-Indole, 3-methyl-1,2-diphenyl- [ACD/Index Name]
3-Methyl-1,2-diphenyl-1H-indol [German] [ACD/IUPAC Name]
3-Methyl-1,2-diphenyl-1H-indole [ACD/IUPAC Name]
3-Méthyl-1,2-diphényl-1H-indole [French] [ACD/IUPAC Name]
"3-METHYL-1,2-DIPHENYLINDOLE"
157842-83-6 [RN]
3-methyl-1,2-diphenylindole
AC1LNUUU
AGN-PC-0K21EM
AKOS000583944
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/30708042 [DBID]
BAS 00107906 [DBID]
ZINC00980086 [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: 446.4±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 223.8±26.8 °C
    Index of Refraction: 1.614
    Molar Refractivity: 92.9±0.5 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.97
    ACD/LogD (pH 5.5): 5.89
    ACD/BCF (pH 5.5): 17502.31
    ACD/KOC (pH 5.5): 37913.59
    ACD/LogD (pH 7.4): 5.89
    ACD/BCF (pH 7.4): 17502.31
    ACD/KOC (pH 7.4): 37913.59
    Polar Surface Area: 5 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 40.6±7.0 dyne/cm
    Molar Volume: 266.5±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-008  (Modified Grain method)
    Subcooled liquid VP: 5.17E-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):  0.08918
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0092255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-010  atm-m3/mole
   Group Method:   2.23E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.230E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -7.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9235
   Biowin2 (Non-Linear Model)     :   0.9593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5421  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0256
   Biowin6 (MITI Non-Linear Model):   0.0249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4353
 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):  6.89E-005 Pa (5.17E-007 mm Hg)
  Log Koa (Koawin est  ): 14.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0435 
       Octanol/air (Koa) model:  29.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.611 
       Mackay model           :  0.777 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.9107 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.694 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.5E+006
      Log Koc:  6.398 

 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 = 4.020 (BCF = 1.048e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  4.42E+004  hours   (1842 days)
    Half-Life from Model Lake : 4.823E+005  hours   (2.01E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.0201          1.24         1000       
   Water     3.51            900          1000       
   Soil      35.3            1.8e+003     1000       
   Sediment  61.2            8.1e+003     0          
     Persistence Time: 2.65e+003 hr

    Click to predict properties on the Chemicalize site


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