ChemSpider 2D Image | 6-Chloro-3-indoxyl nonanoate | C17H22ClNO2

6-Chloro-3-indoxyl nonanoate

  • Molecular FormulaC17H22ClNO2
  • Average mass307.815 Da
  • Monoisotopic mass307.133911 Da
  • ChemSpider ID19931466

More details:

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

133950-72-8 [RN]
6-Chlor-1H-indol-3-yl-nonanoat [German] [ACD/IUPAC Name]
6-Chloro-1H-indol-3-yl nonanoate [ACD/IUPAC Name]
6-Chloro-3-indoxyl nonanoate
Nonanoate de 6-chloro-1H-indol-3-yle [French] [ACD/IUPAC Name]
Nonanoic acid, 6-chloro-1H-indol-3-yl ester [ACD/Index Name]
[133950-72-8] [RN]
5-CHLORO-3-INDOLYL NONANOATE
C-5075
MFCD02683910
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 448.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 225.0±23.2 °C
Index of Refraction: 1.567
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 6.71
ACD/BCF (pH 5.5): 74172.85
ACD/KOC (pH 5.5): 106586.41
ACD/LogD (pH 7.4): 6.71
ACD/BCF (pH 7.4): 74172.85
ACD/KOC (pH 7.4): 106586.41
Polar Surface Area: 42 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 267.0±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-007  (Modified Grain method)
    Subcooled liquid VP: 2.93E-006 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):  0.1402
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058652 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.698E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -5.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7012
   Biowin2 (Non-Linear Model)     :   0.9273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7509  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5255
   Biowin6 (MITI Non-Linear Model):   0.3481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0086
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000391 Pa (2.93E-006 mm Hg)
  Log Koa (Koawin est  ): 11.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00768 
       Octanol/air (Koa) model:  0.0562 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.217 
       Mackay model           :  0.381 
       Octanol/air (Koa) model:  0.818 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.4825 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.299 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.489E+004
      Log Koc:  4.739 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.078E-001  L/mol-sec
  Kb Half-Life at pH 8:      26.060  days   
  Kb Half-Life at pH 7:     260.605  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.715 (BCF = 518.8)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.79E+004  hours   (745.7 days)
    Half-Life from Model Lake : 1.954E+005  hours   (8141 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.157           3.69         1000       
   Water     9.45            360          1000       
   Soil      45.1            720          1000       
   Sediment  45.3            3.24e+003    0          
     Persistence Time: 887 hr

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