ChemSpider 2D Image | 2,3,6-Trideoxy-3-methyl-4-O-methyl-3-nitro-L-xylo-hexopyranose | C8H15NO5

2,3,6-Trideoxy-3-methyl-4-O-methyl-3-nitro-L-xylo-hexopyranose

  • Molecular FormulaC8H15NO5
  • Average mass205.208 Da
  • Monoisotopic mass205.095016 Da
  • ChemSpider ID168600

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

2,3,6-Trideoxy-3-methyl-4-O-methyl-3-nitro-L-xylo-hexopyranose [ACD/IUPAC Name]
2,3,6-Tridesoxy-3-methyl-4-O-methyl-3-nitro-L-xylo-hexopyranose [German] [ACD/IUPAC Name]
2,3,6-Tridésoxy-3-méthyl-4-O-méthyl-3-nitro-L-xylo-hexopyranose [French] [ACD/IUPAC Name]
L-xylo-Hexopyranose, 2,3,6-trideoxy-3-methyl-4-O-methyl-3-nitro- [ACD/Index Name]
69282-20-8 [RN]
Rubranitrose
Tetrahydro-5-methoxy-4,6-dimethyl-4-nitro-2H-pyran-2-ol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 317.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.8±6.0 kJ/mol
Flash Point: 146.0±27.9 °C
Index of Refraction: 1.487
Molar Refractivity: 48.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.85
ACD/KOC (pH 5.5): 53.96
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.85
ACD/KOC (pH 7.4): 53.95
Polar Surface Area: 85 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 167.1±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) =  -1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000125 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):  1.248e+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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.188E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.02  (KowWin est)
  Log Kaw used:  -11.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0701
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6762  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3916
   Biowin6 (MITI Non-Linear Model):   0.0909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1203
 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):  0.0167 Pa (0.000125 mm Hg)
  Log Koa (Koawin est  ): 10.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00018 
       Octanol/air (Koa) model:  0.0119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00646 
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  0.487 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.9858 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0103 (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:  4.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.736E+010  hours   (7.235E+008 days)
    Half-Life from Model Lake : 1.894E+011  hours   (7.893E+009 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       6.82e-007       3.72         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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