ChemSpider 2D Image | 5-Amino-5-deoxy-D-mannonic acid | C6H13NO6

5-Amino-5-deoxy-D-mannonic acid

  • Molecular FormulaC6H13NO6
  • Average mass195.171 Da
  • Monoisotopic mass195.074280 Da
  • ChemSpider ID4956706

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

5-Amino-5-deoxy-D-mannonic acid [ACD/IUPAC Name]
5-Amino-5-desoxy-D-mannonsäure [German] [ACD/IUPAC Name]
Acide 5-amino-5-désoxy-D-mannonique [French] [ACD/IUPAC Name]
D-Mannonic acid, 5-amino-5-deoxy- [ACD/Index Name]
2-Piperidinone, 3,4,5-trihydroxy-6-(hydroxymethyl)-, (3S-(3α,4α,5β,6α))-
62362-63-4 [RN]
D-Manno-γ-lactam
Mannonic-δ-lactam

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

Density: 1.7±0.1 g/cm3
Boiling Point: 630.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.9±6.0 kJ/mol
Flash Point: 335.4±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.93
ACD/LogD (pH 5.5): -4.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 144 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 107.6±3.0 dyne/cm
Molar Volume: 117.4±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) =  -5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-012  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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: -5.56 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.523E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.56  (KowWin est)
  Log Kaw used:  -13.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5161
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7968  (days        )
   Biowin4 (Primary Survey Model) :   4.5128  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8372
   Biowin6 (MITI Non-Linear Model):   0.8567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0938
 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):  2.04E-007 Pa (1.53E-009 mm Hg)
  Log Koa (Koawin est  ): 7.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.7 
       Octanol/air (Koa) model:  1.24E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.000995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.2056 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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: -5.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.15E+011  hours   (2.562E+010 days)
    Half-Life from Model Lake : 6.709E+012  hours   (2.795E+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       0.000168        3.2          1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr

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