ChemSpider 2D Image | 3-Ethyl-2-(4-methoxyphenyl)-1-methyl-1H-inden-6-ol | C19H20O2

3-Ethyl-2-(4-methoxyphenyl)-1-methyl-1H-inden-6-ol

  • Molecular FormulaC19H20O2
  • Average mass280.361 Da
  • Monoisotopic mass280.146332 Da
  • ChemSpider ID167167

More details:






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

1H-Inden-6-ol, 3-ethyl-2-(4-methoxyphenyl)-1-methyl- [ACD/Index Name]
3-Ethyl-2-(4-methoxyphenyl)-1-methyl-1H-inden-6-ol [ACD/IUPAC Name]
3-Ethyl-2-(4-methoxyphenyl)-1-methyl-1H-inden-6-ol [German] [ACD/IUPAC Name]
3-Éthyl-2-(4-méthoxyphényl)-1-méthyl-1H-indén-6-ol [French] [ACD/IUPAC Name]
153312-15-3 [RN]
154569-14-9 [RN]
154569-15-0 [RN]
19060-34-5 [RN]
1H-INDEN-6-OL,3-ETHYL-2-(4-METHOXYPHENYL)-1-METHYL-, (1R)-
4'-Me-Indenestrol A
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 423.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 216.9±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: 6.61
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9729.82
ACD/KOC (pH 5.5): 24904.20
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9715.03
ACD/KOC (pH 7.4): 24866.36
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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-009  (Modified Grain method)
    Subcooled liquid VP: 7.67E-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):  0.3079
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033526 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.038E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -5.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9047
   Biowin2 (Non-Linear Model)     :   0.9163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3489
   Biowin6 (MITI Non-Linear Model):   0.0897
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3713
 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):  1.02E-005 Pa (7.67E-008 mm Hg)
  Log Koa (Koawin est  ): 10.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.293 
       Octanol/air (Koa) model:  0.0184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.596 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 375.9156 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.486 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2670.165039 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.618 Min
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4382
      Log Koc:  3.642 

 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 = 3.550 (BCF = 3552)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9079  hours   (378.3 days)
    Half-Life from Model Lake : 9.918E+004  hours   (4133 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.000257        0.0101       1000       
   Water     7.12            900          1000       
   Soil      45.7            1.8e+003     1000       
   Sediment  47.2            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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