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Search term: KHYJVZNVWDCCAY (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4,6-Dideoxy-4-[(2-methoxypropanoyl)amino]-3-C-methyl-2-O-methyl-L-mannose | C12H23NO6

4,6-Dideoxy-4-[(2-methoxypropanoyl)amino]-3-C-methyl-2-O-methyl-L-mannose

  • Molecular FormulaC12H23NO6
  • Average mass277.314 Da
  • Monoisotopic mass277.152527 Da
  • ChemSpider ID170098

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

4,6-Dideoxy-4-[(2-methoxypropanoyl)amino]-3-C-methyl-2-O-methyl-L-mannose [ACD/IUPAC Name]
4,6-Didesoxy-4-[(2-methoxypropanoyl)amino]-3-C-methyl-2-O-methyl-L-mannose [German] [ACD/IUPAC Name]
4,6-Didésoxy-4-[(2-méthoxypropanoyl)amino]-3-C-méthyl-2-O-méthyl-L-mannose [French] [ACD/IUPAC Name]
L-Mannose, 4,6-dideoxy-4-[(2-methoxy-1-oxopropyl)amino]-3-C-methyl-2-O-methyl- [ACD/Index Name]
4,6-Dideoxy-2-O-methyl-3-C-methyl-4-(2'-methoxypropionamido)manno-hexopyranose
92355-88-9 [RN]
L-Mannose, 4,6-dideoxy-4-((2-methoxy-1-oxopropyl)amino)-3-C-methyl-2-O-methyl-, (±)-
N-[(2S,3S,4R,5R)-2,4-DIHYDROXY-5-METHOXY-4-METHYL-6-OXOHEXAN-3-YL]-2-METHOXYPROPANAMIDE
N-Acylkansosamine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 498.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.3±6.0 kJ/mol
Flash Point: 255.1±28.7 °C
Index of Refraction: 1.479
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.08
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.03
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.03
Polar Surface Area: 105 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 239.2±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) =  -1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-010  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  1.224e+005
       log Kow used: -1.02 (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 :   1.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.163E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.02  (KowWin est)
  Log Kaw used:  -16.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3904
   Biowin2 (Non-Linear Model)     :   0.8143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4849  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8062  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4562
   Biowin6 (MITI Non-Linear Model):   0.2761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3865
 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):  1.68E-006 Pa (1.26E-008 mm Hg)
  Log Koa (Koawin est  ): 15.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79 
       Octanol/air (Koa) model:  504 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.5447 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (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: -1.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.553E+014  hours   (3.564E+013 days)
    Half-Life from Model Lake :  9.33E+015  hours   (3.888E+014 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       1.34e-009       2.18         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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