ChemSpider 2D Image | (S)-1-Ethyl-2-(4-methoxyphenyl)-3-methyl-1H-inden-5-ol | C19H20O2

(S)-1-Ethyl-2-(4-methoxyphenyl)-3-methyl-1H-inden-5-ol

  • Molecular FormulaC19H20O2
  • Average mass280.361 Da
  • Monoisotopic mass280.146332 Da
  • ChemSpider ID8079478

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-1-Ethyl-2-(4-methoxyphenyl)-3-methyl-1H-inden-5-ol [ACD/IUPAC Name]
(1S)-1-Ethyl-2-(4-methoxyphenyl)-3-methyl-1H-inden-5-ol [German] [ACD/IUPAC Name]
(1S)-1-Éthyl-2-(4-méthoxyphényl)-3-méthyl-1H-indén-5-ol [French] [ACD/IUPAC Name]
(S)-1-Ethyl-2-(4-methoxyphenyl)-3-methyl-1H-inden-5-ol
1H-Inden-5-ol, 1-ethyl-2-(4-methoxyphenyl)-3-methyl-, (1S)- [ACD/Index Name]
154569-19-4 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 432.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 229.1±13.7 °C
Index of Refraction: 1.590
Molar Refractivity: 85.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 9600.43
ACD/KOC (pH 5.5): 24666.63
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9578.63
ACD/KOC (pH 7.4): 24610.58
Polar Surface Area: 29 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 252.0±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.47E-008  (Modified Grain method)
    Subcooled liquid VP: 1.73E-006 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):  0.3955
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.901E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -7.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9165
   Biowin2 (Non-Linear Model)     :   0.9406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5030  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2359
   Biowin6 (MITI Non-Linear Model):   0.1028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1327
 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):  0.000231 Pa (1.73E-006 mm Hg)
  Log Koa (Koawin est  ): 13.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.013 
       Octanol/air (Koa) model:  5.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.32 
       Mackay model           :  0.51 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.8711 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.388E+005
      Log Koc:  5.378 

 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 = 3.975 (BCF = 9450)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.102E+005  hours   (3.376E+004 days)
    Half-Life from Model Lake : 8.839E+006  hours   (3.683E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       0.000456        0.0254       1000       
   Water     3.77            900          1000       
   Soil      35.3            1.8e+003     1000       
   Sediment  61              8.1e+003     0          
     Persistence Time: 2.55e+003 hr

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