ChemSpider 2D Image | D-Ribopyranosyl amine | C5H11NO4

D-Ribopyranosyl amine

  • Molecular FormulaC5H11NO4
  • Average mass149.145 Da
  • Monoisotopic mass149.068802 Da
  • ChemSpider ID10187051

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

43179-09-5 [RN]
D-Ribopyranosyl amine
β-D-Xylopyranosylamin [German] [ACD/IUPAC Name]
β-D-Xylopyranosylamine [ACD/Index Name] [ACD/IUPAC Name]
β-D-Xylopyranosylamine [French] [ACD/IUPAC Name]
(2R,3S,5R)-2-Aminotetrahydropyran-3,4,5-triol
(3?)-?-D-threo-Pentopyranosylamine
30595-13-2 [RN]
D-Ribopyranosylamine [ACD/Index Name] [ACD/IUPAC Name]
MFCD03701351 [MDL number]
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 340.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±6.0 kJ/mol
    Flash Point: 159.4±27.9 °C
    Index of Refraction: 1.603
    Molar Refractivity: 33.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 5
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: -1.35
    ACD/LogD (pH 5.5): -4.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 96 Å2
    Polarizability: 13.1±0.5 10-24cm3
    Surface Tension: 67.1±3.0 dyne/cm
    Molar Volume: 96.0±3.0 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) =  -2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-006  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  1e+006
       log Kow used: -2.31 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.867E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.31  (KowWin est)
  Log Kaw used:  -12.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9592
   Biowin2 (Non-Linear Model)     :   0.8727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3653  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0544  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8561
   Biowin6 (MITI Non-Linear Model):   0.6363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1922
 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):  0.00153 Pa (1.15E-005 mm Hg)
  Log Koa (Koawin est  ): 10.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00196 
       Octanol/air (Koa) model:  0.00262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.066 
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  0.174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.6147 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.101 (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: -2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.384E+010  hours   (2.66E+009 days)
    Half-Life from Model Lake : 6.965E+011  hours   (2.902E+010 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       4.24e-007       1.32         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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