ChemSpider 2D Image | 1,2-di-O-methyl-4-[(2R)-2,4-dihydrobutyramido]-4,6-dideoxy-alpha-D-mannopyranoside | C12H23NO7

1,2-di-O-methyl-4-[(2R)-2,4-dihydrobutyramido]-4,6-dideoxy-α-D-mannopyranoside

  • Molecular FormulaC12H23NO7
  • Average mass293.314 Da
  • Monoisotopic mass293.147461 Da
  • ChemSpider ID393130

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

1,2-di-O-methyl-4-[(2R)-2,4-dihydrobutyramido]-4,6-dideoxy-α-D-mannopyranoside
4,6-Didésoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-méthyl-α-D-mannopyranoside de méthyle [French] [ACD/IUPAC Name]
Methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-α-D-mannopyranoside [ACD/IUPAC Name]
Methyl-4,6-didesoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-α-D-mannopyranosid [German] [ACD/IUPAC Name]
α-D-Mannopyranoside, methyl 4,6-dideoxy-4-[[(2R)-2,4-dihydroxy-1-oxobutyl]amino]-2-O-methyl- [ACD/Index Name]
1,2-di-O-methyl-4-[(2R)-2,4-dihydrobutyramido]-4-deoxy-α-D-rhamnopyranoside
1,2-O-DIMETHYL-4-[2,4-DIHYDROXY-BUTYRAMIDO]-4,6-DIDEOXY-α-D-MANNOPYRANOSIDE
methyl 4,6-dideoxy-4-(3-deoxy-D-glycero-tetronamido)-2-O-methyl-α-D-mannopyranoside
methyl 4,6-dideoxy-4-[(2R)-2,4-dihydroxybutanamido]-2-O-methyl-α-D-mannopyranoside
MGS

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

8040224 [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: 574.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.8±6.0 kJ/mol
Flash Point: 301.0±30.1 °C
Index of Refraction: 1.519
Molar Refractivity: 69.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.89
ACD/LogD (pH 5.5): -1.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.51
ACD/LogD (pH 7.4): -1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.51
Polar Surface Area: 117 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 227.6±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) =  -2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-013  (Modified Grain method)
    Subcooled liquid VP: 6.36E-011 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):  1e+006
       log Kow used: -2.73 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.034E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.73  (KowWin est)
  Log Kaw used:  -15.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2522
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9507  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9891  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5656
   Biowin6 (MITI Non-Linear Model):   0.1002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2606
 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):  8.48E-009 Pa (6.36E-011 mm Hg)
  Log Koa (Koawin est  ): 12.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  354 
       Octanol/air (Koa) model:  0.895 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.0107 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.492 Hrs
   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: -2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.022E+013  hours   (3.342E+012 days)
    Half-Life from Model Lake : 8.751E+014  hours   (3.646E+013 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       5.57e-006       2.99         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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