ChemSpider 2D Image | (5S,6R)-6-Acetamido-5-hydroxy-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid | C8H12N2O4

(5S,6R)-6-Acetamido-5-hydroxy-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid

  • Molecular FormulaC8H12N2O4
  • Average mass200.192 Da
  • Monoisotopic mass200.079712 Da
  • ChemSpider ID2299907
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(5S,6R)-6-Acetamido-5-hydroxy-1,2,5,6-tetrahydro-3-pyridincarbonsäure [German] [ACD/IUPAC Name]
(5S,6R)-6-Acetamido-5-hydroxy-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 6-(acetylamino)-1,2,5,6-tetrahydro-5-hydroxy-, (5S,6R)- [ACD/Index Name]
Acide (5S,6R)-6-acétamido-5-hydroxy-1,2,5,6-tétrahydro-3-pyridinecarboxylique [French] [ACD/IUPAC Name]
(5S,6R)-6-acetamido-5-hydroxy-1,2,5,6-tetrahydropyridine-3-carboxylic acid
142779-94-0 [RN]
3,4-Didehydro-4-deoxysiastatin B
3-PYRIDINECARBOXYLIC ACID 6-(ACETYLAMINO)-1,2,5,6-TETRAHYDRO-5-HYDROXY-,(5S-TRANS)-
3-Pyridinecarboxylic acid, 6-(acetylamino)-1,2,5,6-tetrahydro-5-hydroxy-, (5S-trans)-
3-Pyridinecarboxylic acid, 6-(acetylamino)-1,2,5,6-tetrahydro-5-hydroxy-, (5S-trans)- (9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 575.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.0±6.0 kJ/mol
Flash Point: 302.0±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 47.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.20
ACD/LogD (pH 5.5): -3.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 64.5±5.0 dyne/cm
Molar Volume: 141.7±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) =  -2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-012  (Modified Grain method)
    Subcooled liquid VP: 1.73E-009 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):  5.884e+005
       log Kow used: -2.86 (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-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.178E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.86  (KowWin est)
  Log Kaw used:  -16.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2476
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2516  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3226  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6700
   Biowin6 (MITI Non-Linear Model):   0.3803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5708
 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):  2.31E-007 Pa (1.73E-009 mm Hg)
  Log Koa (Koawin est  ): 14.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13 
       Octanol/air (Koa) model:  30.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.7007 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (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: -2.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.046E+015  hours   (1.269E+014 days)
    Half-Life from Model Lake : 3.323E+016  hours   (1.384E+015 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       1.13e-008       0.928        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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