ChemSpider 2D Image | hypoglycin A | C7H11NO2

hypoglycin A

  • Molecular FormulaC7H11NO2
  • Average mass141.168 Da
  • Monoisotopic mass141.078979 Da
  • ChemSpider ID9943349
  • defined stereocentres - 2 of 2 defined stereocentres


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(2S,4R)-hypoglycin A
[S-(R*,S*)]-a-Amino-2-methylenecyclopropanepropanoic Acid
156-56-9 [RN]
3-[(1R)-2-Methylencyclopropyl]-L-alanin [German] [ACD/IUPAC Name]
3-[(1R)-2-Methylenecyclopropyl]-L-alanine [ACD/IUPAC Name]
3-[(1R)-2-Méthylènecyclopropyl]-L-alanine [French] [ACD/IUPAC Name]
3-[(1R)-2-methylidenecyclopropyl]-L-alanine
Cyclopropanepropanoic acid, α-amino-2-methylene-, (αS,1R)- [ACD/Index Name]
hypoglycin A
(2S)-2-amino-3-[(1R)-2-methylenecyclopropyl]propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7GB7U7M282 [DBID]
UNII:7GB7U7M282 [DBID]
UNII-7GB7U7M282 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 269.1±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 55.8±6.0 kJ/mol
    Flash Point: 116.6±22.6 °C
    Index of Refraction: 1.528
    Molar Refractivity: 37.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.45
    ACD/LogD (pH 5.5): -2.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 14.7±0.5 10-24cm3
    Surface Tension: 45.9±5.0 dyne/cm
    Molar Volume: 120.7±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) =  -1.29
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  425.78  (Adapted Stein & Brown method)
        Melting Pt (deg C):  296.12  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.8E-009  (Modified Grain method)
        MP  (exp database):  282 deg C
        Subcooled liquid VP: 1.95E-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):  8943
           log Kow used: -1.29 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8495.3 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 :   1.80E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.816E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.29  (KowWin est)
      Log Kaw used:  -7.133  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.843
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9069
       Biowin2 (Non-Linear Model)     :   0.9403
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.2762  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.0729  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5499
       Biowin6 (MITI Non-Linear Model):   0.4487
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8327
     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):  0.00026 Pa (1.95E-006 mm Hg)
      Log Koa (Koawin est  ): 5.843
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0115 
           Octanol/air (Koa) model:  1.71E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.294 
           Mackay model           :  0.48 
           Octanol/air (Koa) model:  1.37E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  91.0585 E-12 cm3/molecule-sec
          Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.410 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
          Half-Life =     0.955 Days (at 7E11 mol/cm3)
          Half-Life =     22.920 Hrs
       Fraction sorbed to airborne particulates (phi): 0.387 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  15.81
          Log Koc:  1.199 
    
     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: -1.29 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.865E+005  hours   (1.61E+004 days)
        Half-Life from Model Lake : 4.216E+006  hours   (1.757E+005 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       0.0862          2.51         1000       
       Water     36              208          1000       
       Soil      63.9            416          1000       
       Sediment  0.0623          1.87e+003    0          
         Persistence Time: 349 hr
    
    
    
    
                        

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