ChemSpider 2D Image | (2S)-2-[(2S)-5-Iodo-2,3-dihydro-1H-indol-2-yl]-1-methoxy-5,6-dimethyl-5-hepten-2-ol | C18H26INO2

(2S)-2-[(2S)-5-Iodo-2,3-dihydro-1H-indol-2-yl]-1-methoxy-5,6-dimethyl-5-hepten-2-ol

  • Molecular FormulaC18H26INO2
  • Average mass415.309 Da
  • Monoisotopic mass415.100800 Da
  • ChemSpider ID9341013
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S)-2-[(2S)-5-Iod-2,3-dihydro-1H-indol-2-yl]-1-methoxy-5,6-dimethyl-5-hepten-2-ol [German] [ACD/IUPAC Name]
(2S)-2-[(2S)-5-Iodo-2,3-dihydro-1H-indol-2-yl]-1-methoxy-5,6-dimethyl-5-hepten-2-ol [ACD/IUPAC Name]
(2S)-2-[(2S)-5-Iodo-2,3-dihydro-1H-indol-2-yl]-1-méthoxy-5,6-diméthyl-5-heptén-2-ol [French] [ACD/IUPAC Name]
1H-Indole-2-methanol, α-(3,4-dimethyl-3-penten-1-yl)-2,3-dihydro-5-iodo-α-(methoxymethyl)-, (αS,2S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 509.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 261.7±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 99.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5953.46
ACD/KOC (pH 5.5): 17353.77
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6155.78
ACD/KOC (pH 7.4): 17943.48
Polar Surface Area: 41 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 299.0±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-010  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  4.452
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  356.56 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.026E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -9.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1724
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0850  (months      )
   Biowin4 (Primary Survey Model) :   3.1286  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2204
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1196
 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):  1.6E-006 Pa (1.2E-008 mm Hg)
  Log Koa (Koawin est  ): 13.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87 
       Octanol/air (Koa) model:  10.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 339.6239 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.675 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   121.250900 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.610 Min
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  757.4
      Log Koc:  2.879 

 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 = 2.681 (BCF = 480.2)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.773E+007  hours   (3.656E+006 days)
    Half-Life from Model Lake : 9.571E+008  hours   (3.988E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.00253         0.174        1000       
   Water     10.3            1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  7.84            1.3e+004     0          
     Persistence Time: 2.19e+003 hr




                    

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