ChemSpider 2D Image | (6S)-2,6-Dimethyl-8,8-bis(3-methyl-1H-indol-1-yl)-2-octanol | C28H36N2O

(6S)-2,6-Dimethyl-8,8-bis(3-methyl-1H-indol-1-yl)-2-octanol

  • Molecular FormulaC28H36N2O
  • Average mass416.598 Da
  • Monoisotopic mass416.282776 Da
  • ChemSpider ID2342646

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6S)-2,6-Dimethyl-8,8-bis(3-methyl-1H-indol-1-yl)-2-octanol [ACD/IUPAC Name]
(6S)-2,6-Dimethyl-8,8-bis(3-methyl-1H-indol-1-yl)-2-octanol [German] [ACD/IUPAC Name]
(6S)-2,6-Diméthyl-8,8-bis(3-méthyl-1H-indol-1-yl)-2-octanol [French] [ACD/IUPAC Name]
1H-Indole-1-heptanol, α,α,ε,3-tetramethyl-η-(3-methyl-1H-indol-1-yl)-, (εS)- [ACD/Index Name]
(6S)-2,6-DIMETHYL-8,8-BIS(3-METHYLINDOL-1-YL)OCTAN-2-OL
1,1'-(7-Hydroxy-3,7-dimethyloctylidene)bis(3-methyl-1H-indole)
1H-Indole-1-heptanol, α,α,ε,3-tetramethyl-η-(3-methyl-1H-indol-1-yl)- [ACD/Index Name]
1H-INDOLE-1-HEPTANOL,A,A,.E.,3-TETRAMETHYL-η-(3-METHYL-1H-INDOL-1-YL)-
72928-12-2 [RN]
8,8-Bis(3-methyl-(1H)indol-1-yl)-2,6-dimethyl-2-octanol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 593.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 312.7±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 129.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.57
ACD/LogD (pH 5.5): 7.09
ACD/BCF (pH 5.5): 145323.34
ACD/KOC (pH 5.5): 172495.13
ACD/LogD (pH 7.4): 7.09
ACD/BCF (pH 7.4): 145323.34
ACD/KOC (pH 7.4): 172495.13
Polar Surface Area: 30 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 38.3±7.0 dyne/cm
Molar Volume: 388.8±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) =  8.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-014  (Modified Grain method)
    Subcooled liquid VP: 9.69E-012 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):  2.001e-005
       log Kow used: 8.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00082668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.567E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.16  (KowWin est)
  Log Kaw used:  -9.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4746
   Biowin2 (Non-Linear Model)     :   0.0300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9167  (months      )
   Biowin4 (Primary Survey Model) :   2.9562  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1970
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6624
 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):  1.29E-009 Pa (9.69E-012 mm Hg)
  Log Koa (Koawin est  ): 18.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E+003 
       Octanol/air (Koa) model:  3.15E+005 
   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 = 215.5388 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 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    :  8.773E+006
      Log Koc:  6.943 

 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 = 3.216 (BCF = 1645)
       log Kow used: 8.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.33E+008  hours   (1.804E+007 days)
    Half-Life from Model Lake : 4.723E+009  hours   (1.968E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0112          1.19         1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.76e+003 hr

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