ChemSpider 2D Image | METHYL N-ACETYL ALLOSAMINE | C8H12N2O4

METHYL N-ACETYL ALLOSAMINE

  • Molecular FormulaC8H12N2O4
  • Average mass200.192 Da
  • Monoisotopic mass200.079712 Da
  • ChemSpider ID4449988

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3aR,4R,5R,6R,6aS)-6-(Hydroxymethyl)-2-(methylenamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-4,5-diol [German] [ACD/IUPAC Name]
(3aR,4R,5R,6R,6aS)-6-(Hydroxymethyl)-2-(methyleneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol [ACD/IUPAC Name]
(3aR,4R,5R,6R,6aS)-6-(Hydroxyméthyl)-2-(méthylèneamino)-4,5,6,6a-tétrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol [French] [ACD/IUPAC Name]
4H-Cyclopent[d]oxazole-4,5-diol, 3a,5,6,6a-tetrahydro-6-(hydroxymethyl)-2-(methyleneamino)-, (3aR,4R,5R,6R,6aS)- [ACD/Index Name]
METHYL N-ACETYL ALLOSAMINE
(4R,5R,6R)-6-(HYDROXYMETHYL)-2-(METHYLENEAMINO)-4,5,6,6A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]OXAZOLE-4,5-DIOL
2-(ACETYLAMINO)-2-DEOXY-6-O-METHYL-α-D-ALLOPYRANOSE
ALI

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

LI7 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 386.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.5±6.0 kJ/mol
Flash Point: 187.5±30.7 °C
Index of Refraction: 1.725
Molar Refractivity: 44.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.03
ACD/LogD (pH 5.5): -2.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.34
Polar Surface Area: 95 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 70.0±7.0 dyne/cm
Molar Volume: 111.2±7.0 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) =  -1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-008  (Modified Grain method)
    Subcooled liquid VP: 5.62E-007 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):  7.26e+005
       log Kow used: -1.43 (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 :   1.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.952E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.43  (KowWin est)
  Log Kaw used:  -11.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1284
   Biowin2 (Non-Linear Model)     :   0.9712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2367  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9473  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7610
   Biowin6 (MITI Non-Linear Model):   0.4926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4836
 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):  7.49E-005 Pa (5.62E-007 mm Hg)
  Log Koa (Koawin est  ): 9.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.04 
       Octanol/air (Koa) model:  0.00203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.591 
       Mackay model           :  0.762 
       Octanol/air (Koa) model:  0.14 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3698 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.370 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.677 (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: -1.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.531E+009  hours   (3.138E+008 days)
    Half-Life from Model Lake : 8.216E+010  hours   (3.423E+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       6.83e-006       8.74         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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