ChemSpider 2D Image | L-(+)-furanomycin | C7H11NO3

L-(+)-furanomycin

  • Molecular FormulaC7H11NO3
  • Average mass157.167 Da
  • Monoisotopic mass157.073898 Da
  • ChemSpider ID66136
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

L-(+)-furanomycin
(+)-furanomycin
(6S)-2-Amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid [ACD/IUPAC Name]
(6S)-2-Amino-3,6-anhydro-2,4,5-tridesoxy-6-methyl-D-threo-hex-4-enonsäure [German] [ACD/IUPAC Name]
18455-25-9 [RN]
218WD6K9H0
2-Amino-3,6-anhydro-2,4,5,7-tetradeoxy-L-xylo-hept-4-enonic acid
Acide (6S)-2-amino-3,6-anhydro-2,4,5-tridésoxy-6-méthyl-D-thréo-hex-4-énonique [French] [ACD/IUPAC Name]
Furanomycin [Wiki]
L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 116328 [DBID]
  • Miscellaneous
    • Chemical Class:

      A non-proteinogenic <stereo>L</stereo>-<locant>alpha</locant>-amino acid that is <stereo>L</stereo>-alanine in which the methyl group is replaced by a (2<stereo>R</stereo>,5<stereo>S</stereo>)-5-methy l-2,5-dihydrofuran-2-yl moiety. ChEBI CHEBI:79390
      A non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methy; l-2,5-dihydrofuran-2-yl moiety. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79390

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 305.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 60.1±6.0 kJ/mol
Flash Point: 138.6±26.5 °C
Index of Refraction: 1.522
Molar Refractivity: 38.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): -2.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 126.9±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) =  -2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-007  (Modified Grain method)
    Subcooled liquid VP: 3.98E-005 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):  1.357e+005
       log Kow used: -2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.414e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.337E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.76  (KowWin est)
  Log Kaw used:  -9.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5519
   Biowin2 (Non-Linear Model)     :   0.2891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2322  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0401  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4475
   Biowin6 (MITI Non-Linear Model):   0.1749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6293
 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):  0.00531 Pa (3.98E-005 mm Hg)
  Log Koa (Koawin est  ): 6.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000565 
       Octanol/air (Koa) model:  6.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.02 
       Mackay model           :  0.0433 
       Octanol/air (Koa) model:  5.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.6205 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.150 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0316 (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: -2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.616E+007  hours   (1.923E+006 days)
    Half-Life from Model Lake : 5.036E+008  hours   (2.098E+007 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       0.000386        0.861        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr




                    

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