ChemSpider 2D Image | 1-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-2-methyl-1H-indole-3-carbaldehyde | C22H25NO2

1-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-2-methyl-1H-indole-3-carbaldehyde

  • Molecular FormulaC22H25NO2
  • Average mass335.439 Da
  • Monoisotopic mass335.188538 Da
  • ChemSpider ID699111

More details:






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

1-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-2-methyl-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
1-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-2-methyl-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
1-[2-(2-Isopropyl-5-méthylphénoxy)éthyl]-2-méthyl-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
1H-Indole-3-carboxaldehyde, 2-methyl-1-[2-[5-methyl-2-(1-methylethyl)phenoxy]ethyl]- [ACD/Index Name]
1-[2-(2-Isopropyl-5-methyl-phenoxy)-ethyl]-2-methyl-1H-indole-3-carbaldehyde
1-[2-(2-ISOPROPYL-5-METHYLPHENOXY)ETHYL]-2-METHYLINDOLE-3-CARBALDEHYDE
2-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indole-3-carbaldehyde
2-methyl-1-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}-1H-indole-3-carbaldehyde
433250-51-2 [RN]
AC1LGPHM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/40677041 [DBID]
ZINC00305028 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 523.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.1±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 101.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13836.04
ACD/KOC (pH 5.5): 32042.36
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13836.04
ACD/KOC (pH 7.4): 32042.36
Polar Surface Area: 31 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 36.7±7.0 dyne/cm
Molar Volume: 312.2±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) =  6.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-009  (Modified Grain method)
    Subcooled liquid VP: 2.85E-007 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):  0.01742
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.528E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.60  (KowWin est)
  Log Kaw used:  -7.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1684
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1975  (months      )
   Biowin4 (Primary Survey Model) :   3.4319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5512
   Biowin6 (MITI Non-Linear Model):   0.3831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4634
 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):  3.8E-005 Pa (2.85E-007 mm Hg)
  Log Koa (Koawin est  ): 14.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0789 
       Octanol/air (Koa) model:  37.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.74 
       Mackay model           :  0.863 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.8495 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.492E+005
      Log Koc:  5.174 

 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 = 4.384 (BCF = 2.42e+004)
       log Kow used: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.673E+006  hours   (6.97E+004 days)
    Half-Life from Model Lake : 1.825E+007  hours   (7.604E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.56  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.78  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       0.00457         1.22         1000       
   Water     1.63            1.44e+003    1000       
   Soil      40              2.88e+003    1000       
   Sediment  58.3            1.3e+004     0          
     Persistence Time: 5.27e+003 hr




                    

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