ChemSpider 2D Image | (-)-felinine | C8H17NO3S

(-)-felinine

  • Molecular FormulaC8H17NO3S
  • Average mass207.290 Da
  • Monoisotopic mass207.092911 Da
  • ChemSpider ID144304

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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The Merck Index Online

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(-)-felinine
471-09-0 [RN]
8V49J0ABL5
felinine
L-3-[(3-Hydroxy-1,1-dimethylpropyl)thio]alanine
L-Cysteine, S-(3-hydroxy-1,1-dimethylpropyl)- [ACD/Index Name]
L-FELININE
S-(4-Hydroxy-2-methyl-2-butanyl)-L-cystein [German] [ACD/IUPAC Name]
S-(4-Hydroxy-2-methyl-2-butanyl)-L-cysteine [ACD/IUPAC Name]
S-(4-Hydroxy-2-méthyl-2-butanyl)-L-cystéine [French] [ACD/IUPAC Name]
More...
  • Miscellaneous

    • Chemical Class:

      A cysteine thioether that is the <element>S</element>-(4-hydroxy-2-methylbutan-2-yl) derivative of <stereo>L</stereo>-cysteine. It is a major component of the urine of the domestic cat. ChEBI CHEBI:39390
      A cysteine thioether that is the S-(4-hydroxy-2-methylbutan-2-yl) derivative of L-cysteine. It is a major component of the urine of the domestic cat. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39390, CHEBI:39390
      A S-alkyl-L-cysteine zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of felinine. Major microspecies at pH 7.3. ChEBI CHEBI:156141

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

Density: 1.2±0.1 g/cm3
Boiling Point: 359.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.1±6.0 kJ/mol
Flash Point: 171.3±27.9 °C
Index of Refraction: 1.541
Molar Refractivity: 53.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): -1.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 109 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 170.8±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) =  -1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-011  (Modified Grain method)
    Subcooled liquid VP: 2.16E-008 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):  6738
       log Kow used: -1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4880.9 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 :   1.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.136E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.52  (KowWin est)
  Log Kaw used:  -13.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8502
   Biowin2 (Non-Linear Model)     :   0.7708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0780  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9535  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6371
   Biowin6 (MITI Non-Linear Model):   0.5056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7517
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.88E-006 Pa (2.16E-008 mm Hg)
  Log Koa (Koawin est  ): 11.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  0.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7330 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.345 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.657E+011  hours   (1.94E+010 days)
    Half-Life from Model Lake : 5.081E+012  hours   (2.117E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.94e-006       4.69         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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