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ChemSpider 2D Image | Indole-3-acetic acid | C10H9NO2

Indole-3-acetic acid

  • Molecular FormulaC10H9NO2
  • Average mass175.184 Da
  • Monoisotopic mass175.063324 Da
  • ChemSpider ID780

More details:

Featured data source
The Merck Index Online

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

143358 [Beilstein]
1H-Indol-3-ylacetic acid [ACD/IUPAC Name]
1H-Indol-3-ylessigsäure [German] [ACD/IUPAC Name]
1H-Indole-3-acetic acid [ACD/Index Name]
2-(1H-indol-3-yl)acetic acid
2-(3-Indolyl)acetic acid
201-748-2 [EINECS]
3-Indoleacetic Acid
87-51-4 [RN]
Acide 1H-indol-3-ylacétique [French] [ACD/IUPAC Name]
More...

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

6U1S09C61L [DBID]
MFCD00005636 [DBID]
NL3150000 [DBID]
45533_RIEDEL [DBID]
87-51-4 6505-45-9 [DBID]
AI3-24131 [DBID]
AIDS009893 [DBID]
AIDS-009893 [DBID]
bmse000177 [DBID]
BR-45237 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 415.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 204.8±21.8 °C
Index of Refraction: 1.694
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 18.68
ACD/LogD (pH 7.4): -1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 53 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 66.4±3.0 dyne/cm
Molar Volume: 129.3±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) =  1.49
    Log Kow (Exper. database match) =  1.41
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-006  (Modified Grain method)
    MP  (exp database):  168.5 deg C
    Subcooled liquid VP: 6.36E-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):  9016
       log Kow used: 1.41 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1500 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2311 mg/L
    Wat Sol (Exper. database match) =  1500.00
       Exper. Ref:  SHIU,WY ET AL (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.369E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (exp database)
  Log Kaw used:  -9.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7915
   Biowin2 (Non-Linear Model)     :   0.8508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1018  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9120  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3575
   Biowin6 (MITI Non-Linear Model):   0.2847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4239
 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):  0.00848 Pa (6.36E-005 mm Hg)
  Log Koa (Koawin est  ): 10.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000354 
       Octanol/air (Koa) model:  0.0212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0126 
       Mackay model           :  0.0275 
       Octanol/air (Koa) model:  0.629 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2205 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  160.9
      Log Koc:  2.207 

 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: 1.41 (expkow database)

 Volatilization from Water:
    Henry LC:  7.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.066E+008  hours   (4.441E+006 days)
    Half-Life from Model Lake : 1.163E+009  hours   (4.845E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00016         1.28         1000       
   Water     30.3            360          1000       
   Soil      69.7            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 642 hr

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