ChemSpider 2D Image | LY-235,959 | C11H20NO5P

LY-235,959

  • Molecular FormulaC11H20NO5P
  • Average mass277.254 Da
  • Monoisotopic mass277.107910 Da
  • ChemSpider ID116555
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3S,4aR,6S,8aR)-6-(Phosphonomethyl)decahydro-3-isochinolincarbonsäure [German] [ACD/IUPAC Name]
(3S,4aR,6S,8aR)-6-(Phosphonomethyl)decahydro-3-isoquinolinecarboxylic acid [ACD/IUPAC Name]
(3S,4aR,6S,8aR)-6-(Phosphonomethyl)decahydroisoquinoline-3-carboxylic acid
137433-06-8 [RN]
3-Isoquinolinecarboxylic acid, decahydro-6-(phosphonomethyl)-, (3S,4aR,6S,8aR)- [ACD/Index Name]
Acide (3S,4aR,6S,8aR)-6-(phosphonométhyl)décahydro-3-isoquinoléinecarboxylique [French] [ACD/IUPAC Name]
AR2BHC0C6P
LY-235,959 [Wiki]
(3S)-(3-α-4-α,α-6-β-8-α,α)-Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid
(3S,4aR,6S,8aR)-6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
More...

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

LY-235959 [DBID]
LY 235959 [DBID]
LY 274614 [DBID]
LY-274614 [DBID]
NCGC00024942-01 [DBID]
Tocris-1019 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Sold with the permission of Eli Lilly and Company. Tocris Bioscience 1019
    • Bio Activity:

      Competitive NMDA antagonist Tocris Bioscience 1019
      Competitive NMDA receptor antagonist. Tocris Bioscience 1019
      Glutamate (Ionotropic) Receptors Tocris Bioscience 1019
      Ion Channels Tocris Bioscience 1019
      Ligand-gated Ion Channels Tocris Bioscience 1019

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

Density: 1.3±0.1 g/cm3
Boiling Point: 539.6±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 89.4±6.0 kJ/mol
Flash Point: 280.1±31.8 °C
Index of Refraction: 1.527
Molar Refractivity: 63.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.27
ACD/LogD (pH 5.5): -4.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 117 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 206.9±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) =  -1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-013  (Modified Grain method)
    Subcooled liquid VP: 2.58E-010 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):  2237
       log Kow used: -1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73002 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 :   7.66E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.180E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.40  (KowWin est)
  Log Kaw used:  -16.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8421
   Biowin2 (Non-Linear Model)     :   0.6952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9755  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8766  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2996
   Biowin6 (MITI Non-Linear Model):   0.0284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7839
 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):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 15.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  312 
   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 = 108.7590 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2317
      Log Koc:  3.365 

 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: -1.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.273E+015  hours   (5.303E+013 days)
    Half-Life from Model Lake : 1.388E+016  hours   (5.785E+014 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       1.45e-007       2.36         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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