ChemSpider 2D Image | N-[(3S,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-piperidinyl]acetamide | C8H16N2O4

N-[(3S,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-piperidinyl]acetamide

  • Molecular FormulaC8H16N2O4
  • Average mass204.224 Da
  • Monoisotopic mass204.111008 Da
  • ChemSpider ID398132

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Acetamide, N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-piperidinyl]- [ACD/Index Name]
N-[(3S,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-piperidinyl]acetamid [German] [ACD/IUPAC Name]
N-[(3S,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-piperidinyl]acetamide [ACD/IUPAC Name]
N-[(3S,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxyméthyl)-3-pipéridinyl]acétamide [French] [ACD/IUPAC Name]
N-[(3s,4r,5s,6r)-4,5-Dihydroxy-6-(Hydroxymethyl)piperidin-3-Yl]acetamide
117894-14-1 [RN]
1219342-61-6 [RN]
188019-37-6 [RN]
2-Acetamido-1,5-imino-1,2,5-trideoxy-D-galactitol
Acetamide, N-(4,5-dihydroxy-6-(hydroxymethyl)-3-piperidinyl)-, (3S-(3α,4β,5β,6β))-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS001133 [DBID]
AIDS-001133 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 502.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±6.0 kJ/mol
    Flash Point: 257.7±30.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 49.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: -2.59
    ACD/LogD (pH 5.5): -3.70
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.19
    Polar Surface Area: 102 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 64.3±5.0 dyne/cm
    Molar Volume: 150.2±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) =  -3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-011  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  1e+006
       log Kow used: -3.43 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.037E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.43  (KowWin est)
  Log Kaw used:  -16.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4905
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1980  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1901  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8672
   Biowin6 (MITI Non-Linear Model):   0.6014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8280
 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):  2.37E-007 Pa (1.78E-009 mm Hg)
  Log Koa (Koawin est  ): 13.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.6 
       Octanol/air (Koa) model:  6.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.6014 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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: -3.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.255E+015  hours   (9.397E+013 days)
    Half-Life from Model Lake :  2.46E+016  hours   (1.025E+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       5.41e-009       1.79         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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