ChemSpider 2D Image | Methyl 5-hydroxy-2-methyl-1-{2-[4-(2-phenyl-2-propanyl)phenoxy]ethyl}-1H-indole-3-carboxylate | C28H29NO4

Methyl 5-hydroxy-2-methyl-1-{2-[4-(2-phenyl-2-propanyl)phenoxy]ethyl}-1H-indole-3-carboxylate

  • Molecular FormulaC28H29NO4
  • Average mass443.534 Da
  • Monoisotopic mass443.209656 Da
  • ChemSpider ID896003

More details:






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

1H-Indole-3-carboxylic acid, 5-hydroxy-2-methyl-1-[2-[4-(1-methyl-1-phenylethyl)phenoxy]ethyl]-, methyl ester [ACD/Index Name]
5-Hydroxy-2-méthyl-1-{2-[4-(2-phényl-2-propanyl)phénoxy]éthyl}-1H-indole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-hydroxy-2-methyl-1-{2-[4-(2-phenyl-2-propanyl)phenoxy]ethyl}-1H-indole-3-carboxylate [ACD/IUPAC Name]
Methyl-5-hydroxy-2-methyl-1-{2-[4-(2-phenyl-2-propanyl)phenoxy]ethyl}-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
442870-22-6 [RN]
LJGZTNTUJLZFKW-UHFFFAOYSA-N
methyl 5-hydroxy-2-methyl-1-(2-(4-(2-phenylpropan-2-yl)phenoxy)ethyl)-1H-indole-3-carboxylate
methyl 5-hydroxy-2-methyl-1-{2-[4-(1-methyl-1-phenylethyl)phenoxy]ethyl}-1H-indole-3-carboxylate
methyl 5-hydroxy-2-methyl-1-{2-[4-(1-methyl-1-phenylethyl)phenoxy]ethyl}indole-3-carboxylate
methyl 5-hydroxy-2-methyl-1-{2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl}-1H-indole-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2569/0109522 [DBID]
AG-205/40775642 [DBID]
ChemDiv1_017975 [DBID]
ZINC00717183 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 620.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 329.3±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 129.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.75
ACD/LogD (pH 5.5): 6.22
ACD/BCF (pH 5.5): 31384.77
ACD/KOC (pH 5.5): 57585.23
ACD/LogD (pH 7.4): 6.21
ACD/BCF (pH 7.4): 30907.59
ACD/KOC (pH 7.4): 56709.70
Polar Surface Area: 61 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 41.0±7.0 dyne/cm
Molar Volume: 389.1±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) =  6.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-013  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  0.008837
       log Kow used: 6.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0049264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.037E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.85  (KowWin est)
  Log Kaw used:  -12.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9571
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0925  (months      )
   Biowin4 (Primary Survey Model) :   3.3365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3035
   Biowin6 (MITI Non-Linear Model):   0.0494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5530
 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):  5.19E-009 Pa (3.89E-011 mm Hg)
  Log Koa (Koawin est  ): 19.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  578 
       Octanol/air (Koa) model:  3.37E+006 
   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 = 241.1984 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.216E+007
      Log Koc:  7.085 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.572 (BCF = 3.736e+004)
       log Kow used: 6.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.786E+010  hours   (4.078E+009 days)
    Half-Life from Model Lake : 1.068E+012  hours   (4.448E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.99  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       0.000972        1.06         1000       
   Water     1.38            1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  56.3            1.3e+004     0          
     Persistence Time: 5.88e+003 hr




                    

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