ChemSpider 2D Image | Proclavaminic acid | C8H14N2O4

Proclavaminic acid

  • Molecular FormulaC8H14N2O4
  • Average mass202.208 Da
  • Monoisotopic mass202.095352 Da
  • ChemSpider ID169118

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

112240-59-2 [RN]
5-Amino-2,4,5-trideoxy-2-(2-oxo-1-azetidinyl)-D-threo-pentonic acid [ACD/IUPAC Name]
5-Amino-2,4,5-tridesoxy-2-(2-oxo-1-azetidinyl)-D-threo-pentonsäure [German] [ACD/IUPAC Name]
5-AMINO-3-HYDROXY-2-(2-OXO-AZETIDIN-1-YL)-PENTANOIC ACID
Acide 5-amino-2,4,5-tridésoxy-2-(2-oxo-1-azétidinyl)-D-thréo-pentonique [French] [ACD/IUPAC Name]
D-threo-Pentonic acid, 5-amino-2,4,5-trideoxy-2-(2-oxo-1-azetidinyl)- [ACD/Index Name]
Proclavaminic acid
(2S,3R)-5-amino-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoic acid
(2S,3R)-5-amino-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoic acid; 5-amino-2,4,5-trideoxy-2-(2-oxoazetidin-1-yl)-D-threo-pentonic acid
(2S,3R)-5-azaniumyl-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoate; 5-azaniumyl-2,4,5-trideoxy-2-(2-oxoazetidin-1-yl)-D-threo-pentonate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C06658 [DBID]
CHEBI:15425 [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: 526.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.1±6.0 kJ/mol
Flash Point: 272.1±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.84
ACD/LogD (pH 5.5): -4.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 79.2±3.0 dyne/cm
Molar Volume: 139.8±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) =  -2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-011  (Modified Grain method)
    Subcooled liquid VP: 1.83E-008 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):  3.042e+005
       log Kow used: -2.53 (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 :   3.10E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.478E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.53  (KowWin est)
  Log Kaw used:  -17.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2467
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2471  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3197  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6497
   Biowin6 (MITI Non-Linear Model):   0.6366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2453
 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):  2.44E-006 Pa (1.83E-008 mm Hg)
  Log Koa (Koawin est  ): 15.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23 
       Octanol/air (Koa) model:  571 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.7902 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (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: -2.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.686E+016  hours   (1.119E+015 days)
    Half-Life from Model Lake :  2.93E+017  hours   (1.221E+016 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       7.96e-011       3.63         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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