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ChemSpider 2D Image | O,N-aminomethanylylidene-?-D-arabinofuranose | C6H10N2O4

O,N-aminomethanylylidene-?-D-arabinofuranose

  • Molecular FormulaC6H10N2O4
  • Average mass174.155 Da
  • Monoisotopic mass174.064056 Da
  • ChemSpider ID9291676
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3aR,5R,6R,6aS)-2-Amino-5-(hydroxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-6-ol [German] [ACD/IUPAC Name]
(3aR,5R,6R,6aS)-2-Amino-5-(hydroxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-6-ol [ACD/IUPAC Name]
(3aR,5R,6R,6aS)-2-Amino-5-(hydroxyméthyl)-3a,5,6,6a-tétrahydrofuro[2,3-d][1,3]oxazol-6-ol [French] [ACD/IUPAC Name]
(3aR,5R,6R,6aS)-2-Amino-5-(hydroxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d]oxazol-6-ol
27963-98-0 [RN]
Furo[2,3-d]oxazole-5-methanol, 2-amino-3a,5,6,6a-tetrahydro-6-hydroxy-, (3aR,5R,6R,6aS)- [ACD/Index Name]
O,N-aminomethanylylidene-?-D-arabinofuranose
(3aR,5R,6R,6aS)-2-Amino-3a,5,6,6a-tetrahy dro-6-hydroxy-furo[2,3-d]oxazole-5-methanol
(3aR,5R,6R,6aS)-2-AMino-3a,5,6,6a-tetrahydro-6-hydroxy-furo[2,3-d]oxazole-5-Methanol
[27963-98-0]
More...

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

WQJ8OB6ZYF [DBID]
UNII:WQJ8OB6ZYF [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.1±0.1 g/cm3
Boiling Point: 422.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±6.0 kJ/mol
Flash Point: 209.0±31.5 °C
Index of Refraction: 1.796
Molar Refractivity: 34.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.05
ACD/LogD (pH 5.5): -1.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.01
ACD/LogD (pH 7.4): -0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.30
Polar Surface Area: 97 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 94.7±7.0 dyne/cm
Molar Volume: 81.1±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) =  -1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.04E-007  (Modified Grain method)
    Subcooled liquid VP: 7.55E-006 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: -1.63 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.842E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.63  (KowWin est)
  Log Kaw used:  -14.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6347
   Biowin2 (Non-Linear Model)     :   0.3412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1256  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8456  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6170
   Biowin6 (MITI Non-Linear Model):   0.3342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0282
 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):  0.00101 Pa (7.55E-006 mm Hg)
  Log Koa (Koawin est  ): 12.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00298 
       Octanol/air (Koa) model:  1.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0972 
       Mackay model           :  0.193 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6291 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.145 (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: -1.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.818E+012  hours   (4.091E+011 days)
    Half-Life from Model Lake : 1.071E+014  hours   (4.463E+012 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       2.08e-009       4.53         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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