ChemSpider 2D Image | INDOLEBUTYROYL ASPARTIC ACID | C16H18N2O5

INDOLEBUTYROYL ASPARTIC ACID

  • Molecular FormulaC16H18N2O5
  • Average mass318.324 Da
  • Monoisotopic mass318.121582 Da
  • ChemSpider ID5445930

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

101289-65-0 [RN]
Acide N-[4-(1H-indol-3-yl)butanoyl]-L-aspartique [French] [ACD/IUPAC Name]
INDOLEBUTYROYL ASPARTIC ACID
L-Aspartic acid, N-[4-(1H-indol-3-yl)-1-oxobutyl]- [ACD/Index Name]
N-[4-(1H-Indol-3-yl)butanoyl]-L-asparaginsäure [German] [ACD/IUPAC Name]
N-[4-(1H-Indol-3-yl)butanoyl]-L-aspartic acid [ACD/IUPAC Name]
(2S)-2-[[4-(1H-indol-3-yl)-1-oxobutyl]amino]butanedioic acid
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]butanedioic acid
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]succinic acid
(S)-2-(4-(1H-indol-3-yl)butanamido)succinic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

YL6E9848ZV [DBID]
UNII:YL6E9848ZV [DBID]
UNII-YL6E9848ZV [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 640.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.4±3.0 kJ/mol
    Flash Point: 341.2±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 82.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): -2.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 119 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 68.7±3.0 dyne/cm
    Molar Volume: 229.3±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-013  (Modified Grain method)
    Subcooled liquid VP: 1.12E-010 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):  1931
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3598.9 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 :   8.42E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.332E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -19.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0062
   Biowin2 (Non-Linear Model)     :   0.9545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0958  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2965  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3370
   Biowin6 (MITI Non-Linear Model):   0.1365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0451
 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):  1.49E-008 Pa (1.12E-010 mm Hg)
  Log Koa (Koawin est  ): 20.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  201 
       Octanol/air (Koa) model:  4.6E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.2300 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5880
      Log Koc:  3.769 

 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: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.241E+018  hours   (5.169E+016 days)
    Half-Life from Model Lake : 1.353E+019  hours   (5.639E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.65e-010       1.16         1000       
   Water     35.9            360          1000       
   Soil      64              720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 600 hr

    Click to predict properties on the Chemicalize site


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