ChemSpider 2D Image | (6R)-3,4,5-Tri-O-acetyl-2,6-anhydro-1-deoxy-6-(nitromethyl)-D-galactitol | C13H19NO9

(6R)-3,4,5-Tri-O-acetyl-2,6-anhydro-1-deoxy-6-(nitromethyl)-D-galactitol

  • Molecular FormulaC13H19NO9
  • Average mass333.291 Da
  • Monoisotopic mass333.105988 Da
  • ChemSpider ID9133762

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(6R)-3,4,5-Tri-O-acetyl-2,6-anhydro-1-deoxy-6-(nitromethyl)-D-galactitol [ACD/IUPAC Name]
(6R)-3,4,5-Tri-O-acetyl-2,6-anhydro-1-desoxy-6-(nitromethyl)-D-galactitol [German] [ACD/IUPAC Name]
(6R)-3,4,5-Tri-O-acétyl-2,6-anhydro-1-désoxy-6-(nitrométhyl)-D-galactitol [French] [ACD/IUPAC Name]
D-glycero-D-galacto-Heptitol, 2,6-anhydro-1,7-dideoxy-7-nitro-, 3,4,5-triacetate [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 409.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 158.6±28.8 °C
Index of Refraction: 1.487
Molar Refractivity: 73.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.39
ACD/KOC (pH 5.5): 128.99
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.16
ACD/KOC (pH 7.4): 23.52
Polar Surface Area: 134 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 255.2±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) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-006  (Modified Grain method)
    Subcooled liquid VP: 2.98E-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):  4759
       log Kow used: -0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44742 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-015  atm-m3/mole
   Group Method:   2.45E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.668E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -13.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7641
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8746  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0440  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8665
   Biowin6 (MITI Non-Linear Model):   0.4988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9993
 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):  0.00397 Pa (2.98E-005 mm Hg)
  Log Koa (Koawin est  ): 13.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000755 
       Octanol/air (Koa) model:  2.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0265 
       Mackay model           :  0.057 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1055 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0418 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.52
      Log Koc:  1.752 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.725E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.442  days   
  Kb Half-Life at pH 7:     294.416  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.032E+011  hours   (2.93E+010 days)
    Half-Life from Model Lake : 7.671E+012  hours   (3.196E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.68e-008       8.25         1000       
   Water     38.7            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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