ChemSpider 2D Image | 4,6-dichloroindole-2-carboxylic acid | C9H5Cl2NO2

4,6-dichloroindole-2-carboxylic acid

  • Molecular FormulaC9H5Cl2NO2
  • Average mass230.048 Da
  • Monoisotopic mass228.969727 Da
  • ChemSpider ID113500

More details:

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

101861-63-6 [RN]
1H-Indole-2-carboxylic acid, 4,6-dichloro- [ACD/Index Name]
4,6-Dichlor-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
4,6-Dichloro-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
4,6-dichloroindole-2-carboxylic acid
Acide 4,6-dichloro-1H-indole-2-carboxylique [French] [ACD/IUPAC Name]
MFCD00209870 [MDL number]
(E)-3-Dimethylamino-1-pyridin-4-yl-propenone
[101861-63-6] [RN]
18474-60-7 [RN]
More...

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

CCRIS 4693 [DBID]
DivK1c_006896 [DBID]
KBio1_001840 [DBID]
KBio2_002324 [DBID]
KBio2_004892 [DBID]
KBio2_007460 [DBID]
KBioSS_002327 [DBID]
Maybridge1_006804 [DBID]
Mdl 29951 [DBID]
Mdl-29951 [DBID]
More...

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 476.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 242.2±27.3 °C
    Index of Refraction: 1.731
    Molar Refractivity: 55.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 7.77
    ACD/KOC (pH 5.5): 55.23
    ACD/LogD (pH 7.4): 0.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.04
    Polar Surface Area: 53 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 73.2±3.0 dyne/cm
    Molar Volume: 138.3±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-007  (Modified Grain method)
    Subcooled liquid VP: 1.53E-005 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):  53.55
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.462 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 :   9.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.290E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -9.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4500
   Biowin2 (Non-Linear Model)     :   0.1339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3655  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1929  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4417
   Biowin6 (MITI Non-Linear Model):   0.1482
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0108
 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):  0.00204 Pa (1.53E-005 mm Hg)
  Log Koa (Koawin est  ): 12.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00147 
       Octanol/air (Koa) model:  1.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0504 
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5729 E-12 cm3/molecule-sec
      Half-Life =     1.012 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.140 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0779 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  233.6
      Log Koc:  2.369 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.071E+007  hours   (3.779E+006 days)
    Half-Life from Model Lake : 9.895E+008  hours   (4.123E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       7.84e-005       24.3         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.466           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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