ChemSpider 2D Image | Alanylclavam | C8H12N2O4

Alanylclavam

  • Molecular FormulaC8H12N2O4
  • Average mass200.192 Da
  • Monoisotopic mass200.079712 Da
  • ChemSpider ID168852
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

3-[(3S,5S)-7-Oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]-L-alanin [German] [ACD/IUPAC Name]
3-[(3S,5S)-7-Oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]-L-alanine [ACD/IUPAC Name]
3-[(3S,5S)-7-Oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]-L-alanine [French] [ACD/IUPAC Name]
4-Oxa-1-azabicyclo[3.2.0]heptane-3-propanoic acid, α-amino-7-oxo-, (αS,3S,5S)- [ACD/Index Name]
Alanylclavam
3-(7-oxo-1-aza-4-oxabicyclo(3.2.0)hept-3-yl)alanine
4-Oxa-1-azabicyclo(3.2.0)heptane-3-propanoic acid, α-amino-7-oxo-, (3S-(3α(R*),5α))-
74758-63-7 [RN]
E'3-[(3S,5S)-7-oxo-1-aza-4-oxabicyclo[3.2.0]hept-3-yl]-L-alanine'
Ro 22-5417
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 443.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±6.0 kJ/mol
Flash Point: 222.1±28.7 °C
Index of Refraction: 1.602
Molar Refractivity: 45.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -2.12
ACD/LogD (pH 5.5): -3.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 71.2±5.0 dyne/cm
Molar Volume: 133.9±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) =  -4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-009  (Modified Grain method)
    Subcooled liquid VP: 3.66E-006 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):  1.051e+005
       log Kow used: -4.40 (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 :   6.59E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.173E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.40  (KowWin est)
  Log Kaw used:  -14.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7415
   Biowin2 (Non-Linear Model)     :   0.7651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0829  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1834  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5222
   Biowin6 (MITI Non-Linear Model):   0.2533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0740
 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):  0.000488 Pa (3.66E-006 mm Hg)
  Log Koa (Koawin est  ): 10.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00615 
       Octanol/air (Koa) model:  0.00363 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.182 
       Mackay model           :  0.33 
       Octanol/air (Koa) model:  0.225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.2001 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.363 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.256 (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: -4.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.257E+013  hours   (5.238E+011 days)
    Half-Life from Model Lake : 1.371E+014  hours   (5.714E+012 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       2.38e-009       2.72         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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