ChemSpider 2D Image | 2-(trans-3-hydroxy-1-octenyl)-3-indoleheptanoic acid | C23H33NO3

2-(trans-3-hydroxy-1-octenyl)-3-indoleheptanoic acid

  • Molecular FormulaC23H33NO3
  • Average mass371.513 Da
  • Monoisotopic mass371.246033 Da
  • ChemSpider ID4947576

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indole-3-heptanoic acid, 2-[(1E)-3-hydroxy-1-octen-1-yl]- [ACD/Index Name]
2-(trans-3-hydroxy-1-octenyl)-3-indoleheptanoic acid
7-{2-[(1E)-3-Hydroxy-1-octen-1-yl]-1H-indol-3-yl}heptanoic acid [ACD/IUPAC Name]
7-{2-[(1E)-3-Hydroxy-1-octen-1-yl]-1H-indol-3-yl}heptansäure [German] [ACD/IUPAC Name]
Acide 7-{2-[(1E)-3-hydroxy-1-octén-1-yl]-1H-indol-3-yl}heptanoïque [French] [ACD/IUPAC Name]
1H-Indole-3-heptanoic acid, 2-(3-hydroxy-1-octenyl)-, (E)-
67410-77-9 [RN]
7-{2-[(1E)-3-HYDROXYOCT-1-EN-1-YL]-1H-INDOL-3-YL}HEPTANOIC ACID

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

Density: 1.1±0.1 g/cm3
Boiling Point: 609.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 322.1±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 113.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 1314.05
ACD/KOC (pH 5.5): 3526.58
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 21.08
ACD/KOC (pH 7.4): 56.56
Polar Surface Area: 73 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 333.2±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-014  (Modified Grain method)
    Subcooled liquid VP: 5.22E-012 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):  0.02938
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.576E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -12.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9652
   Biowin2 (Non-Linear Model)     :   0.8716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1262  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0273  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3332
   Biowin6 (MITI Non-Linear Model):   0.1344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1758
 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):  6.96E-010 Pa (5.22E-012 mm Hg)
  Log Koa (Koawin est  ): 19.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.31E+003 
       Octanol/air (Koa) model:  5.74E+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 = 278.6296 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 286.2296 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.639 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.905 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 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    :  2.116E+004
      Log Koc:  4.325 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.109E+011  hours   (1.295E+010 days)
    Half-Life from Model Lake : 3.391E+012  hours   (1.413E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.0068          0.75         1000       
   Water     4.32            360          1000       
   Soil      40.9            720          1000       
   Sediment  54.8            3.24e+003    0          
     Persistence Time: 1.41e+003 hr

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