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Search term: MF = 'C_{21}H_{17}NO'
ChemSpider 2D Image | 6-Methoxy-2,3-diphenyl-1H-indole | C21H17NO

6-Methoxy-2,3-diphenyl-1H-indole

  • Molecular FormulaC21H17NO
  • Average mass299.366 Da
  • Monoisotopic mass299.131012 Da
  • ChemSpider ID222246

More details:

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

1H-Indole, 6-methoxy-2,3-diphenyl- [ACD/Index Name]
6-Methoxy-2,3-diphenyl-1H-indol [German] [ACD/IUPAC Name]
6-Methoxy-2,3-diphenyl-1H-indole [ACD/IUPAC Name]
6-Méthoxy-2,3-diphényl-1H-indole [French] [ACD/IUPAC Name]
14292-85-4 [RN]
1689-09-4 [RN]
AC1L5OF2
AC1Q57DS
AGN-PC-0JNRM0
AR-1H1995
More...

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

NCIOpen2_004119 [DBID]
NSC76679 [DBID]
ZINC03852508 [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: 483.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 172.2±15.6 °C
Index of Refraction: 1.658
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8903.35
ACD/KOC (pH 5.5): 23371.15
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8903.35
ACD/KOC (pH 7.4): 23371.15
Polar Surface Area: 25 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 256.4±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-010  (Modified Grain method)
    Subcooled liquid VP: 5.08E-008 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):  0.1803
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-010  atm-m3/mole
   Group Method:   1.02E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.687E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -7.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9931
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1240
   Biowin6 (MITI Non-Linear Model):   0.0387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1303
 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):  6.77E-006 Pa (5.08E-008 mm Hg)
  Log Koa (Koawin est  ): 13.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  8.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.6043 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.054E+006
      Log Koc:  6.023 

 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 = 3.661 (BCF = 4582)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.932E+004  hours   (4138 days)
    Half-Life from Model Lake : 1.084E+006  hours   (4.515E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.0258          1.24         1000       
   Water     5.92            900          1000       
   Soil      43.2            1.8e+003     1000       
   Sediment  50.8            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

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