ChemSpider 2D Image | Ile-Ile | C12H24N2O3

Ile-Ile

  • Molecular FormulaC12H24N2O3
  • Average mass244.331 Da
  • Monoisotopic mass244.178696 Da
  • ChemSpider ID5374134

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

H-ILE-ILE-OH
Ile-Ile
Isoleucine-Isoleucine dipeptide
L-Ile-L-Ile
L-Isoleucine, L-isoleucyl- [ACD/Index Name]
L-Isoleucine,L-isoleucyl-
L-Isoleucyl-L-isoleucin [German] [ACD/IUPAC Name]
L-Isoleucyl-L-isoleucine [ACD/IUPAC Name]
L-Isoleucyl-L-isoleucine [French] [ACD/IUPAC Name]
(2S,3S)-2-((2S,3S)-2-Amino-3-methylpentanamido)-3-methylpentanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02391059 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 432.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±6.0 kJ/mol
Flash Point: 215.5±24.6 °C
Index of Refraction: 1.482
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): -1.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 232.4±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-010  (Modified Grain method)
    Subcooled liquid VP: 6.54E-007 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):  1228
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.508E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -11.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0679
   Biowin2 (Non-Linear Model)     :   0.9817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9941  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1295  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2241
   Biowin6 (MITI Non-Linear Model):   0.0950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2974
 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):  8.72E-005 Pa (6.54E-007 mm Hg)
  Log Koa (Koawin est  ): 13.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0344 
       Octanol/air (Koa) model:  2.88 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.554 
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.2093 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.644 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.34
      Log Koc:  1.984 

 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: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.268E+010  hours   (5.282E+008 days)
    Half-Life from Model Lake : 1.383E+011  hours   (5.762E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       6.08e-006       3.88         1000       
   Water     28.6            360          1000       
   Soil      71.3            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 656 hr

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