ChemSpider 2D Image | LY341495 | C12H13N5O6

LY341495

  • Molecular FormulaC12H13N5O6
  • Average mass323.262 Da
  • Monoisotopic mass323.086578 Da
  • ChemSpider ID4884365

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,2S)-2-[(1S)-1-Amino-1-carboxy-2-(2,6-dioxo-1,2,3,6-tetrahydro-9H-purin-9-yl)ethyl]cyclopropancarbonsäure [German] [ACD/IUPAC Name]
(1S,2S)-2-[(1S)-1-Amino-1-carboxy-2-(2,6-dioxo-1,2,3,6-tetrahydro-9H-purin-9-yl)ethyl]cyclopropanecarboxylic acid [ACD/IUPAC Name]
9H-Purine-9-propanoic acid, α-amino-α-[(1S,2S)-2-carboxycyclopropyl]-1,2,3,6-tetrahydro-2,6-dioxo-, (αS)- [ACD/Index Name]
Acide (1S,2S)-2-[(1S)-1-amino-1-carboxy-2-(2,6-dioxo-1,2,3,6-tétrahydro-9H-purin-9-yl)éthyl]cyclopropanecarboxylique [French] [ACD/IUPAC Name]
LY341495
(1S,2S)-2-[(2S)-2-amino-3-(2,6-dioxo-3H-purin-9-yl)-1-hydroxy-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid
[<sup>3</sup>H]&α;-9'-xantheylmethyl-2-(carboxycyclopropyl)glycine
[3H]LY341495
LY 341495
LY 341495|LY-341,495|LY-341495
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.911
Molar Refractivity: 70.9±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -1.29
ACD/LogD (pH 5.5): -4.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 122.7±7.0 dyne/cm
Molar Volume: 151.0±7.0 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) =  -6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.19E-017  (Modified Grain method)
    Subcooled liquid VP: 3E-013 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):  6.199e+005
       log Kow used: -6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.38e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.306E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.11  (KowWin est)
  Log Kaw used:  -21.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7089
   Biowin2 (Non-Linear Model)     :   0.2872
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0263  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0423  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3201
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0770
 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):  4E-011 Pa (3E-013 mm Hg)
  Log Koa (Koawin est  ): 15.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E+004 
       Octanol/air (Koa) model:  1.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.2363 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.030 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.42
      Log Koc:  1.937 

 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: -6.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.612E+020  hours   (1.088E+019 days)
    Half-Life from Model Lake :  2.85E+021  hours   (1.187E+020 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       8.04e-010       3.96         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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