ChemSpider 2D Image | 1-(5-Carboxypentyl)-5-[(2,6-dichlorobenzyl)oxy]-1H-indole-2-carboxylic acid | C22H21Cl2NO5

1-(5-Carboxypentyl)-5-[(2,6-dichlorobenzyl)oxy]-1H-indole-2-carboxylic acid

  • Molecular FormulaC22H21Cl2NO5
  • Average mass450.312 Da
  • Monoisotopic mass449.079681 Da
  • ChemSpider ID9288894

More details:






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

1-(5-Carboxypentyl)-5-[(2,6-dichlorbenzyl)oxy]-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
1-(5-Carboxypentyl)-5-[(2,6-Dichlorobenzyl)Oxy]-1 H-Indole-2-Carboxylic Acid
1-(5-Carboxypentyl)-5-[(2,6-dichlorobenzyl)oxy]-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
1H-Indole-1-hexanoic acid, 2-carboxy-5-[(2,6-dichlorophenyl)methoxy]- [ACD/Index Name]
Acide 1-(5-carboxypentyl)-5-[(2,6-dichlorobenzyl)oxy]-1H-indole-2-carboxylique [French] [ACD/IUPAC Name]
1-(5-Carboxypentyl)-5-(2,6-Dichlorobenzyloxy)-1h-Indole-2-Carboxylic Acid
1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid
1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
669

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

Density: 1.4±0.1 g/cm3
Boiling Point: 686.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.8±3.0 kJ/mol
Flash Point: 369.2±31.5 °C
Index of Refraction: 1.618
Molar Refractivity: 114.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 182.36
ACD/KOC (pH 5.5): 426.26
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 326.0±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) =  6.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-014  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  0.005972
       log Kow used: 6.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034383 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.122E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.78  (KowWin est)
  Log Kaw used:  -15.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5498
   Biowin2 (Non-Linear Model)     :   0.1088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1852  (months      )
   Biowin4 (Primary Survey Model) :   3.3378  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3871
   Biowin6 (MITI Non-Linear Model):   0.0412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1165
 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):  3.71E-009 Pa (2.78E-011 mm Hg)
  Log Koa (Koawin est  ): 21.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  809 
       Octanol/air (Koa) model:  1.57E+009 
   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 = 165.3378 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.348E+005
      Log Koc:  5.866 

 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: 6.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.402E+013  hours   (2.251E+012 days)
    Half-Life from Model Lake : 5.893E+014  hours   (2.455E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.72  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.94  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       3.08e-006       1.55         1000       
   Water     1.39            1.44e+003    1000       
   Soil      43.7            2.88e+003    1000       
   Sediment  54.9            1.3e+004     0          
     Persistence Time: 6.02e+003 hr




                    

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