ChemSpider 2D Image | [3-(2,2-dimethylpropanoyl)indol-1-yl]acetic acid | C15H17NO3

[3-(2,2-dimethylpropanoyl)indol-1-yl]acetic acid

  • Molecular FormulaC15H17NO3
  • Average mass259.300 Da
  • Monoisotopic mass259.120850 Da
  • ChemSpider ID934255

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

[3-(2,2-Dimethylpropanoyl)-1H-indol-1-yl]acetic acid [ACD/IUPAC Name]
[3-(2,2-Dimethylpropanoyl)-1H-indol-1-yl]essigsäure [German] [ACD/IUPAC Name]
[3-(2,2-dimethylpropanoyl)indol-1-yl]acetic acid
1H-Indole-1-acetic acid, 3-(2,2-dimethyl-1-oxopropyl)- [ACD/Index Name]
2-[3-(2,2-dimethylpropanoyl)-1H-indol-1-yl]acetic acid
842964-33-4 [RN]
Acide [3-(2,2-diméthylpropanoyl)-1H-indol-1-yl]acétique [French] [ACD/IUPAC Name]
[3-(2,2-Dimethyl-propionyl)-indol-1-yl]-acetic acid
[3-(2,2-Dimethyl-propionyl)-indol-1-yl]-aceticacid
2-(3-pivaloyl-1H-indol-1-yl)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 09623561 [DBID]
ChemDiv3_007038 [DBID]
MFCD06010888 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 455.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 229.4±23.2 °C
    Index of Refraction: 1.571
    Molar Refractivity: 73.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 2.03
    ACD/KOC (pH 5.5): 24.16
    ACD/LogD (pH 7.4): -0.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 59 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 42.3±7.0 dyne/cm
    Molar Volume: 222.5±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-007  (Modified Grain method)
    Subcooled liquid VP: 4.43E-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):  761.4
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  984.74 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 :   5.99E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.856E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -10.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5197
   Biowin2 (Non-Linear Model)     :   0.0992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7561  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3990
   Biowin6 (MITI Non-Linear Model):   0.1817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3931
 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):  0.000591 Pa (4.43E-006 mm Hg)
  Log Koa (Koawin est  ): 12.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00508 
       Octanol/air (Koa) model:  1.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.155 
       Mackay model           :  0.289 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.1967 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  202.1
      Log Koc:  2.306 

 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: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.574E+009  hours   (6.558E+007 days)
    Half-Life from Model Lake : 1.717E+010  hours   (7.154E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       1.39e-005       1.79         1000       
   Water     21.3            360          1000       
   Soil      78.6            720          1000       
   Sediment  0.0894          3.24e+003    0          
     Persistence Time: 725 hr

    Click to predict properties on the Chemicalize site


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