ChemSpider 2D Image | 3-(3,7-Diphenyl-4H-1,2-diazepin-5-yl)-1-methyl-1H-indole | C26H21N3

3-(3,7-Diphenyl-4H-1,2-diazepin-5-yl)-1-methyl-1H-indole

  • Molecular FormulaC26H21N3
  • Average mass375.465 Da
  • Monoisotopic mass375.173553 Da
  • ChemSpider ID948004

More details:

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

1H-Indole, 3-(3,7-diphenyl-4H-1,2-diazepin-5-yl)-1-methyl- [ACD/Index Name]
3-(3,7-Diphenyl-4H-[1,2]diazepin-5-yl)-1-methyl-1H-indole
3-(3,7-Diphenyl-4H-1,2-diazepin-5-yl)-1-methyl-1H-indol [German] [ACD/IUPAC Name]
3-(3,7-Diphenyl-4H-1,2-diazepin-5-yl)-1-methyl-1H-indole [ACD/IUPAC Name]
3-(3,7-Diphényl-4H-1,2-diazépin-5-yl)-1-méthyl-1H-indole [French] [ACD/IUPAC Name]
3-(3,7-diphenyl-4H-diazepin-5-yl)-1-methylindole
33280-13-6 [RN]
5-(1-methylindol-3-yl)-3,7-diphenyl-4H-1,2-diazepine
AC1LLNJW
AGN-PC-0K0P62
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2100/0088273 [DBID]
AE-848/37018101 [DBID]
BAS 01044723 [DBID]
ZINC00847467 [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: 553.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 288.7±30.1 °C
    Index of Refraction: 1.650
    Molar Refractivity: 119.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 129.27
    ACD/KOC (pH 5.5): 363.58
    ACD/LogD (pH 7.4): 4.98
    ACD/BCF (pH 7.4): 2889.61
    ACD/KOC (pH 7.4): 8127.09
    Polar Surface Area: 30 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 45.4±7.0 dyne/cm
    Molar Volume: 327.7±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) =  9.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-011  (Modified Grain method)
    Subcooled liquid VP: 3.48E-009 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):  4.661e-005
       log Kow used: 9.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3427e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.364E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.33  (KowWin est)
  Log Kaw used:  -6.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8250
   Biowin2 (Non-Linear Model)     :   0.7816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4134  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2553
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4321
 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):  4.64E-007 Pa (3.48E-009 mm Hg)
  Log Koa (Koawin est  ): 15.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47 
       Octanol/air (Koa) model:  2.34E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.5604 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.671E+008
      Log Koc:  8.223 

 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 = 1.617 (BCF = 41.36)
       log Kow used: 9.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.067E+005  hours   (8610 days)
    Half-Life from Model Lake : 2.255E+006  hours   (9.394E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0103          0.696        1000       
   Water     1.89            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.12e+003 hr

    Click to predict properties on the Chemicalize site


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