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Search term: 93957-50-7 (Found by approved synonym)
ChemSpider 2D Image | 1-Isopropyl-2-acrolein-3-(4-fluorophenyl)-indole | C20H18FNO

1-Isopropyl-2-acrolein-3-(4-fluorophenyl)-indole

  • Molecular FormulaC20H18FNO
  • Average mass307.361 Da
  • Monoisotopic mass307.137238 Da
  • ChemSpider ID8102227

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-2-propenal
(2E)-3-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]prop-2-enal
(2E)-3-[3-(4-Fluorophenyl)-1-isopropyl-1H-indol-2-yl]acrylaldehyde [ACD/IUPAC Name]
(2E)-3-[3-(4-Fluorophényl)-1-isopropyl-1H-indol-2-yl]acrylaldéhyde [French] [ACD/IUPAC Name]
(2E)-3-[3-(4-Fluorphenyl)-1-isopropyl-1H-indol-2-yl]acrylaldehyd [German] [ACD/IUPAC Name]
(E)-3-(3-(4-Fluorophenyl)-1-isopropyl-1H-indol-2-yl)acrylaldehyde
129332-30-5 [RN]
1-Isopropyl-2-acrolein-3-(4-fluorophenyl)-indole
2-Propenal, 3-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-, (2E)- [ACD/Index Name]
3-(3-(4-Fluorophenyl)-1-isopropyl-1H-indol-2-yl)acrylaldehyde
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 497.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 254.8±28.7 °C
    Index of Refraction: 1.571
    Molar Refractivity: 91.4±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 5.03
    ACD/BCF (pH 5.5): 3904.42
    ACD/KOC (pH 5.5): 12954.77
    ACD/LogD (pH 7.4): 5.03
    ACD/BCF (pH 7.4): 3904.42
    ACD/KOC (pH 7.4): 12954.77
    Polar Surface Area: 22 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 37.2±7.0 dyne/cm
    Molar Volume: 278.2±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-008  (Modified Grain method)
    Subcooled liquid VP: 9.06E-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):  0.3309
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.654E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -7.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0759
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1353  (months      )
   Biowin4 (Primary Survey Model) :   3.6144  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2548
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2768
 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):  0.000121 Pa (9.06E-007 mm Hg)
  Log Koa (Koawin est  ): 12.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0248 
       Octanol/air (Koa) model:  1.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.473 
       Mackay model           :  0.665 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.0367 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 172.6207 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.755 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.744 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.168000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.336000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     6.821 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.411 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.569 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.196E+005
      Log Koc:  5.342 

 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 = 3.381 (BCF = 2405)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.157E+006  hours   (4.822E+004 days)
    Half-Life from Model Lake : 1.262E+007  hours   (5.26E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.00526         1.5          1000       
   Water     5.27            1.44e+003    1000       
   Soil      64.4            2.88e+003    1000       
   Sediment  30.4            1.3e+004     0          
     Persistence Time: 3.57e+003 hr

    Click to predict properties on the Chemicalize site


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