ChemSpider 2D Image | 3-(3-Oxo-3,6,7,8-tetrahydro-2H-cyclohepta[d][1,2]oxazol-4-yl)-L-alanine | C11H14N2O4

3-(3-Oxo-3,6,7,8-tetrahydro-2H-cyclohepta[d][1,2]oxazol-4-yl)-L-alanine

  • Molecular FormulaC11H14N2O4
  • Average mass238.240 Da
  • Monoisotopic mass238.095352 Da
  • ChemSpider ID4450727
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2-AMINO-3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]-4-ISOXAZOLYL)PROPIONIC ACID
2H-Cyclohept[d]isoxazole-4-propanoic acid, α-amino-3,6,7,8-tetrahydro-3-oxo-, (αS)- [ACD/Index Name]
3-(3-Oxo-3,6,7,8-tetrahydro-2H-cyclohepta[d][1,2]oxazol-4-yl)-L-alanin [German] [ACD/IUPAC Name]
3-(3-Oxo-3,6,7,8-tetrahydro-2H-cyclohepta[d][1,2]oxazol-4-yl)-L-alanine [ACD/IUPAC Name]
3-(3-Oxo-3,6,7,8-tétrahydro-2H-cyclohepta[d][1,2]oxazol-4-yl)-L-alanine [French] [ACD/IUPAC Name]
(S)-4-AHCP
(2S)-2-amino-3-(3-oxo-7,8-dihydro-6H-cyclohepta[d][1,2]oxazol-4-yl)propanoic acid
(2S)-2-amino-3-{3-oxo-2H,3H,6H,7H,8H-cyclohepta[d][1,2]oxazol-4-yl}propanoic acid
(2S)-2-amino-3-{3-oxo-2H,6H,7H,8H-cyclohepta[d][1,2]oxazol-4-yl}propanoic acid
3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]ISOXAZOL-4-YL)-L-ALANINE
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.612
Molar Refractivity: 58.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): -2.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 64.5±5.0 dyne/cm
Molar Volume: 169.1±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) =  -1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-011  (Modified Grain method)
    Subcooled liquid VP: 4.36E-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):  412.9
       log Kow used: -1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5071e+005 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.384E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8606
   Biowin2 (Non-Linear Model)     :   0.7988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0617  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9329  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2819
   Biowin6 (MITI Non-Linear Model):   0.0806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6267
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.81E-006 Pa (4.36E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.516 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.2733 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173.6
      Log Koc:  2.240 

 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: -1.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.791E+010  hours   (1.579E+009 days)
    Half-Life from Model Lake : 4.135E+011  hours   (1.723E+010 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       2.74e-005       0.115        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr




                    

Click to predict properties on the Chemicalize site






Advertisement