ChemSpider 2D Image | Eglumetad | C8H11NO4


  • Molecular FormulaC8H11NO4
  • Average mass185.177 Da
  • Monoisotopic mass185.068802 Da
  • ChemSpider ID184747
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Eglumetad [USAN]
(1S,2S,5R,6S)-2-Aminobicyclo[3.1.0]hexan-2,6-dicarbonsäure [German] [ACD/IUPAC Name]
(1S,2S,5R,6S)-2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid [ACD/IUPAC Name]
(1S,2S,5R,6S)-2-Amino-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
209216-09-1 [RN]
Acide (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylique [French] [ACD/IUPAC Name]
Bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-amino-, (1S,2S,5R,6S)- [ACD/Index Name]
(1S,2S,5R,6S)-2-Aminobicyclo(3.1.0)hexane-2,6-dicarboxylic acid

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

LY 354740 [DBID]
LY-354740 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 376.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 68.5±6.0 kJ/mol
Flash Point: 181.4±25.1 °C
Index of Refraction: 1.619
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.22
ACD/LogD (pH 5.5): -3.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 82.6±3.0 dyne/cm
Molar Volume: 118.0±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) =  -2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-008  (Modified Grain method)
    Subcooled liquid VP: 1.28E-005 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):  1.18e+005
       log Kow used: -2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14802 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 :   6.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.912E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.84  (KowWin est)
  Log Kaw used:  -12.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7747
   Biowin2 (Non-Linear Model)     :   0.7412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3315  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2415  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7012
   Biowin6 (MITI Non-Linear Model):   0.4129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9310
 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):  0.00171 Pa (1.28E-005 mm Hg)
  Log Koa (Koawin est  ): 9.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  0.00129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0597 
       Mackay model           :  0.123 
       Octanol/air (Koa) model:  0.0938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9851 E-12 cm3/molecule-sec
      Half-Life =     0.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.02
      Log Koc:  1.231 

 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: -2.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.189E+011  hours   (4.955E+009 days)
    Half-Life from Model Lake : 1.297E+012  hours   (5.405E+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       2.71e-007       10.7         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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