ChemSpider 2D Image | (2R,3R,4S,5R)-6-Amino-2-(hydroxymethyl)-2,3,4,5-tetrahydro-3,4,5-pyridinetriol | C6H12N2O4

(2R,3R,4S,5R)-6-Amino-2-(hydroxymethyl)-2,3,4,5-tetrahydro-3,4,5-pyridinetriol

  • Molecular FormulaC6H12N2O4
  • Average mass176.171 Da
  • Monoisotopic mass176.079712 Da
  • ChemSpider ID112658

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R,4S,5R)-6-Amino-2-(hydroxymethyl)-2,3,4,5-tetrahydro-3,4,5-pyridinetriol [ACD/IUPAC Name]
(2R,3R,4S,5R)-6-Amino-2-(hydroxyméthyl)-2,3,4,5-tétrahydro-3,4,5-pyridinetriol [French] [ACD/IUPAC Name]
(2R,3R,4S,5R)-6-Amino-2-(hydroxymethyl)-2,3,4,5-tetrahydro-3,4,5-pyridintriol [German] [ACD/IUPAC Name]
3,4,5-Pyridinetriol, 6-amino-2,3,4,5-tetrahydro-2-(hydroxymethyl)-, (2R,3R,4S,5R)- [ACD/Index Name]
145196-57-2 [RN]
3,4,5-Pyridinetriol, 6-amino-2,3,4,5-tetrahydro-2-(hydroxymethyl)-, (2R-(2α,3β,4α,5α))-
Mannonolactam amidrazone

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

Density: 1.9±0.1 g/cm3
Boiling Point: 420.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.9±6.0 kJ/mol
Flash Point: 208.1±31.5 °C
Index of Refraction: 1.720
Molar Refractivity: 36.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -3.19
ACD/LogD (pH 5.5): -3.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 119 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 89.8±7.0 dyne/cm
Molar Volume: 91.2±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) =  -2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-009  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  1e+006
       log Kow used: -2.91 (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 :   1.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.005E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.91  (KowWin est)
  Log Kaw used:  -13.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2986
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4497  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1114  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9318
   Biowin6 (MITI Non-Linear Model):   0.7971
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5509
 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):  1.88E-005 Pa (1.41E-007 mm Hg)
  Log Koa (Koawin est  ): 10.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  0.00605 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.852 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  0.326 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.3337 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.89 (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: -2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.37E+011  hours   (2.654E+010 days)
    Half-Life from Model Lake : 6.949E+012  hours   (2.895E+011 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       3.37e-007       4.33         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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