ChemSpider 2D Image | 2-[6-Chloro-1-(diphenylmethyl)-2-methyl-1H-indol-3-yl]ethanol | C24H22ClNO

2-[6-Chloro-1-(diphenylmethyl)-2-methyl-1H-indol-3-yl]ethanol

  • Molecular FormulaC24H22ClNO
  • Average mass375.891 Da
  • Monoisotopic mass375.138977 Da
  • ChemSpider ID9892473

More details:

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

1H-Indole-3-ethanol, 6-chloro-1-(diphenylmethyl)-2-methyl- [ACD/Index Name]
2-[6-Chlor-1-(diphenylmethyl)-2-methyl-1H-indol-3-yl]ethanol [German] [ACD/IUPAC Name]
2-[6-Chloro-1-(diphenylmethyl)-2-methyl-1H-indol-3-yl]ethanol [ACD/IUPAC Name]
2-[6-Chloro-1-(diphénylméthyl)-2-méthyl-1H-indol-3-yl]éthanol [French] [ACD/IUPAC Name]
872675-04-2 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 301.5±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 112.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 6.11
ACD/BCF (pH 5.5): 26077.10
ACD/KOC (pH 5.5): 50436.34
ACD/LogD (pH 7.4): 6.11
ACD/BCF (pH 7.4): 26077.10
ACD/KOC (pH 7.4): 50436.34
Polar Surface Area: 25 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 321.2±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) =  6.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-013  (Modified Grain method)
    Subcooled liquid VP: 5.26E-011 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):  0.008026
       log Kow used: 6.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.005968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.607E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.71  (KowWin est)
  Log Kaw used:  -9.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9104
   Biowin2 (Non-Linear Model)     :   0.8214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2162  (months      )
   Biowin4 (Primary Survey Model) :   3.1422  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1066
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6721
 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):  7.01E-009 Pa (5.26E-011 mm Hg)
  Log Koa (Koawin est  ): 16.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  428 
       Octanol/air (Koa) model:  5.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.6376 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.331E+006
      Log Koc:  6.124 

 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 = 3.816 (BCF = 6552)
       log Kow used: 6.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.106E+008  hours   (8.775E+006 days)
    Half-Life from Model Lake : 2.297E+009  hours   (9.573E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.89  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       0.0114          1.18         1000       
   Water     1.72            1.44e+003    1000       
   Soil      32.5            2.88e+003    1000       
   Sediment  65.8            1.3e+004     0          
     Persistence Time: 4.55e+003 hr

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