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ChemSpider 2D Image | Indole-3-butyric acid | C12H13NO2

Indole-3-butyric acid

  • Molecular FormulaC12H13NO2
  • Average mass203.237 Da
  • Monoisotopic mass203.094635 Da
  • ChemSpider ID8298

More details:



Featured data source



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

133-32-4 [RN]
1H-Indole-3-butanoic acid [ACD/Index Name]
205-101-5 [EINECS]
4-(1H-Indol-3-yl)butanoic acid [ACD/IUPAC Name]
4-(1H-Indol-3-yl)butansäure [German] [ACD/IUPAC Name]
4-(3-Indolyl)butanoic acid
4-(3-Indolyl)butyric acid
Acide 4-(1H-indol-3-yl)butanoïque [French] [ACD/IUPAC Name]
IBA
More...

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

061SKE27JP [DBID]
45532_RIEDEL [DBID]
57310_FLUKA [DBID]
AI3-17434 [DBID]
AIDS019629 [DBID]
AIDS-019629 [DBID]
ARONIS001277 [DBID]
BR-47124 [DBID]
BRN 0171120 [DBID]
C11284 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 426.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 211.8±21.8 °C
Index of Refraction: 1.646
Molar Refractivity: 58.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 6.23
ACD/KOC (pH 5.5): 79.96
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.31
Polar Surface Area: 53 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 162.3±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) =  2.84
    Log Kow (Exper. database match) =  2.30
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-006  (Modified Grain method)
    MP  (exp database):  124.5 deg C
    Subcooled liquid VP: 1.76E-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):  1136
       log Kow used: 2.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  250 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  226.09 mg/L
    Wat Sol (Exper. database match) =  250.00
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-011  atm-m3/mole
   Group Method:   4.55E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.237E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (exp database)
  Log Kaw used:  -9.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7781
   Biowin2 (Non-Linear Model)     :   0.7930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0398  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8715  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3729
   Biowin6 (MITI Non-Linear Model):   0.2948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4759
 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):  0.00235 Pa (1.76E-005 mm Hg)
  Log Koa (Koawin est  ): 11.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  0.0935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0441 
       Mackay model           :  0.0928 
       Octanol/air (Koa) model:  0.882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.9435 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0685 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  547.4
      Log Koc:  2.738 

 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: 2.30 (expkow database)

 Volatilization from Water:
    Henry LC:  4.55E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.834E+008  hours   (7.644E+006 days)
    Half-Life from Model Lake : 2.001E+009  hours   (8.338E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       8.7e-005        1.26         1000       
   Water     20              360          1000       
   Soil      79.9            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 738 hr




                    

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