ChemSpider 2D Image | N-(5-Methyl-2-furoyl)methionine | C11H15NO4S

N-(5-Methyl-2-furoyl)methionine

  • Molecular FormulaC11H15NO4S
  • Average mass257.306 Da
  • Monoisotopic mass257.072174 Da
  • ChemSpider ID568219

More details:

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

2-[(5-METHYL-FURAN-2-CARBONYL)-AMINO]-4-METHYLSULFANYL-BUTYRIC ACID
324001-24-3 [RN]
Methionine, N-[(5-methyl-2-furanyl)carbonyl]- [ACD/Index Name]
N-(5-Methyl-2-furoyl)methionin [German] [ACD/IUPAC Name]
N-(5-Methyl-2-furoyl)methionine [ACD/IUPAC Name]
N-(5-Méthyl-2-furoyl)méthionine [French] [ACD/IUPAC Name]
N-[(5-methylfuran-2-yl)carbonyl]methionine
(2R)-2-[[(5-methyl-2-furanyl)-oxomethyl]amino]-4-(methylthio)butanoate
[324001-24-3] [RN]
2-(5-methylfuran-2-carboxamido)-4-(methylthio)butanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00728644 [DBID]
BIM-0004195.P001 [DBID]
CBMicro_004165 [DBID]
MFCD00741784 [DBID]
MLS000032255 [DBID]
SMR000009484 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 481.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 244.9±28.7 °C
    Index of Refraction: 1.551
    Molar Refractivity: 65.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.43
    ACD/LogD (pH 5.5): -0.77
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.03
    ACD/LogD (pH 7.4): -2.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 105 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 203.8±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-008  (Modified Grain method)
    Subcooled liquid VP: 8.26E-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):  2368
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28333 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 :   1.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.516E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -12.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9626
   Biowin2 (Non-Linear Model)     :   0.9633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8661  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9990  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3609
   Biowin6 (MITI Non-Linear Model):   0.1742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3011
 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):  0.00011 Pa (8.26E-007 mm Hg)
  Log Koa (Koawin est  ): 13.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0272 
       Octanol/air (Koa) model:  5.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.496 
       Mackay model           :  0.685 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.0100 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.591 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.61
      Log Koc:  1.824 

 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: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.303E+010  hours   (2.626E+009 days)
    Half-Life from Model Lake : 6.876E+011  hours   (2.865E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       7.7e-007        2.09         1000       
   Water     33.5            360          1000       
   Soil      66.4            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 617 hr

    Click to predict properties on the Chemicalize site


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