Found 6 results

Search term: GIOGHQHHSYLEQT (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (2S)-2-Hydroxy-N,N-diisobutyl-3-{3-[(1E)-3-(4-methoxyphenyl)-3-oxo-1-propen-1-yl]-1H-indol-1-yl}-1-propanaminium | C29H39N2O3

(2S)-2-Hydroxy-N,N-diisobutyl-3-{3-[(1E)-3-(4-methoxyphenyl)-3-oxo-1-propen-1-yl]-1H-indol-1-yl}-1-propanaminium

  • Molecular FormulaC29H39N2O3
  • Average mass463.631 Da
  • Monoisotopic mass463.295532 Da
  • ChemSpider ID7816555

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Hydroxy-N,N-diisobutyl-3-{3-[(1E)-3-(4-methoxyphenyl)-3-oxo-1-propen-1-yl]-1H-indol-1-yl}-1-propanaminium [ACD/IUPAC Name]
(2S)-2-Hydroxy-N,N-diisobutyl-3-{3-[(1E)-3-(4-methoxyphenyl)-3-oxo-1-propen-1-yl]-1H-indol-1-yl}-1-propanaminium [German] [ACD/IUPAC Name]
(2S)-2-Hydroxy-N,N-diisobutyl-3-{3-[(1E)-3-(4-méthoxyphényl)-3-oxo-1-propén-1-yl]-1H-indol-1-yl}-1-propanaminium [French] [ACD/IUPAC Name]
1H-Indole-1-propanaminium, β-hydroxy-3-[(1E)-3-(4-methoxyphenyl)-3-oxo-1-propen-1-yl]-N,N-bis(2-methylpropyl)-, (βS)- [ACD/Index Name]

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

ZINC08430679 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 459.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 231.5±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.18
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 31.68
ACD/KOC (pH 5.5): 65.18
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 1145.93
ACD/KOC (pH 7.4): 2357.62
Polar Surface Area: 56 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-015  (Modified Grain method)
    Subcooled liquid VP: 9.23E-013 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):  0.1414
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62296 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.528E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -15.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6195
   Biowin2 (Non-Linear Model)     :   0.0536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0014  (months      )
   Biowin4 (Primary Survey Model) :   3.0766  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1409
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1173
 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):  1.23E-010 Pa (9.23E-013 mm Hg)
  Log Koa (Koawin est  ): 21.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E+004 
       Octanol/air (Koa) model:  4.51E+008 
   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 = 300.0116 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 302.6715 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   25.669 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.444 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  3.069E+005
      Log Koc:  5.487 

 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 = 2.274 (BCF = 187.8)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.497E+014  hours   (6.239E+012 days)
    Half-Life from Model Lake : 1.634E+015  hours   (6.806E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       3.75e-005       0.829        1000       
   Water     2.95            1.44e+003    1000       
   Soil      53.9            2.88e+003    1000       
   Sediment  43.1            1.3e+004     0          
     Persistence Time: 4.87e+003 hr

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