ChemSpider 2D Image | (2S,4S)-hypoglycin B | C12H18N2O5

(2S,4S)-hypoglycin B

  • Molecular FormulaC12H18N2O5
  • Average mass270.282 Da
  • Monoisotopic mass270.121582 Da
  • ChemSpider ID390178

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,4S)-hypoglycin B
L-Alanine, L-γ-glutamyl-3-[(1S)-2-methylenecyclopropyl]- [ACD/Index Name]
L-γ-Glutamyl-3-[(1S)-2-methylencyclopropyl]-L-alanin [German] [ACD/IUPAC Name]
L-γ-Glutamyl-3-[(1S)-2-methylenecyclopropyl]-L-alanine [ACD/IUPAC Name]
L-γ-Glutamyl-3-[(1S)-2-méthylènecyclopropyl]-L-alanine [French] [ACD/IUPAC Name]
L-γ-Glutamyl-L-hypoglycin
hypoglycin B
Hypoglycine B
L-γ-glutamyl-(2S,4S)-hypoglycin A

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

C08280 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 592.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 96.6±6.0 kJ/mol
Flash Point: 312.3±30.1 °C
Index of Refraction: 1.562
Molar Refractivity: 65.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -0.44
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): -4.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 202.6±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) =  -2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-012  (Modified Grain method)
    Subcooled liquid VP: 5.06E-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):  1962
       log Kow used: -2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48003 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 :   1.57E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.637E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.82  (KowWin est)
  Log Kaw used:  -17.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1282
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3013  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4776  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5217
   Biowin6 (MITI Non-Linear Model):   0.2398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3377
 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):  6.75E-007 Pa (5.06E-009 mm Hg)
  Log Koa (Koawin est  ): 14.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45 
       Octanol/air (Koa) model:  57.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.7580 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.169 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  313.1
      Log Koc:  2.496 

 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: -2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.131E+015  hours   (2.555E+014 days)
    Half-Life from Model Lake : 6.688E+016  hours   (2.787E+015 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       2.37e-009       2.12         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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