ChemSpider 2D Image | 6-Deoxy-3-O-(4,6-dideoxy-4-formamido-3-C-methyl-2-O-methyl-alpha-L-mannopyranosyl)-2-O-methyl-D-mannose | C16H29NO9

6-Deoxy-3-O-(4,6-dideoxy-4-formamido-3-C-methyl-2-O-methyl-α-L-mannopyranosyl)-2-O-methyl-D-mannose

  • Molecular FormulaC16H29NO9
  • Average mass379.403 Da
  • Monoisotopic mass379.184235 Da
  • ChemSpider ID169254
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

6-Deoxy-3-O-(4,6-dideoxy-4-formamido-3-C-methyl-2-O-methyl-α-L-mannopyranosyl)-2-O-methyl-D-mannose [ACD/IUPAC Name]
6-Desoxy-3-O-(4,6-didesoxy-4-formamido-3-C-methyl-2-O-methyl-α-L-mannopyranosyl)-2-O-methyl-D-mannose [German] [ACD/IUPAC Name]
6-Désoxy-3-O-(4,6-didésoxy-4-formamido-3-C-méthyl-2-O-méthyl-α-L-mannopyranosyl)-2-O-méthyl-D-mannose [French] [ACD/IUPAC Name]
D-Mannose, 6-deoxy-3-O-[4,6-dideoxy-4-(formylamino)-3-C-methyl-2-O-methyl-α-L-mannopyranosyl]-2-O-methyl- [ACD/Index Name]
115383-27-2 [RN]
FKMRP
N-Formylkansosaminyl-(1-3)-2-O-methyl-D-rhamnopyranose
N-Formylkansosaminyl-(1-3)-2-O-methylrhamnopyranose

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

Density: 1.3±0.1 g/cm3
Boiling Point: 620.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.5±6.0 kJ/mol
Flash Point: 329.3±31.5 °C
Index of Refraction: 1.516
Molar Refractivity: 89.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.07
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.50
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.50
Polar Surface Area: 144 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 297.3±5.0 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) =  -1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-015  (Modified Grain method)
    Subcooled liquid VP: 1.16E-012 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):  1.658e+005
       log Kow used: -1.88 (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:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.186E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.88  (KowWin est)
  Log Kaw used:  -22.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1942
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7689  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3663
   Biowin6 (MITI Non-Linear Model):   0.0256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6104
 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):  1.55E-010 Pa (1.16E-012 mm Hg)
  Log Koa (Koawin est  ): 20.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+004 
       Octanol/air (Koa) model:  1.1E+008 
   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 = 278.4291 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.659 Min
   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    :  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: -1.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.591E+021  hours   (6.627E+019 days)
    Half-Life from Model Lake : 1.735E+022  hours   (7.23E+020 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       1.17e-011       0.922        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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