ChemSpider 2D Image | LY311727 | C22H27N2O5P

LY311727

  • Molecular FormulaC22H27N2O5P
  • Average mass430.434 Da
  • Monoisotopic mass430.165771 Da
  • ChemSpider ID137335

More details:

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

(3-{[3-(2-Amino-2-oxoethyl)-1-benzyl-2-ethyl-1H-indol-5-yl]oxy}propyl)phosphonic acid [ACD/IUPAC Name]
(3-{[3-(2-Amino-2-oxoethyl)-1-benzyl-2-ethyl-1H-indol-5-yl]oxy}propyl)phosphonsäure [German] [ACD/IUPAC Name]
164083-84-5 [RN]
Acide (3-{[3-(2-amino-2-oxoéthyl)-1-benzyl-2-éthyl-1H-indol-5-yl]oxy}propyl)phosphonique [French] [ACD/IUPAC Name]
LY311727
MFCD00943218
Phosphonic acid, [3-[[3-(2-amino-2-oxoethyl)-2-ethyl-1-(phenylmethyl)-1H-indol-5-yl]oxy]propyl]- [ACD/Index Name]
(3-((3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-1H-indol-5-yl)oxy)propyl)phosphonic acid
(3-{[1-BENZYL-3-(CARBAMOYLMETHYL)-2-ETHYL-1H-INDOL-5-YL]OXY}PROPYL)PHOSPHONIC ACID
[164083-84-5] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS122625 [DBID]
AIDS-122625 [DBID]
LY 311727 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Enzymes Tocris Bioscience 3627
      Esterases Tocris Bioscience 3627
      Phospholipases Tocris Bioscience 3627
      Selective secreted phospholipase A2 (sPLA2) inhibitor Tocris Bioscience 3627
      Selective secreted phospholipase A2 (sPLA2) inhibitor (IC50 values are <1 ?M for group IIA and <50 ?M for group V). Attenuates VEGF-mediated platelet-activating factor (PAF) synthesis in BAEC and HUVE C cells at a concentration of 100 ?M. Tocris Bioscience 3627
      Selective secreted phospholipase A2 (sPLA2) inhibitor (IC50 values are <1 ?M for group IIA and <50 ?M for group V). Attenuates VEGF-mediated platelet-activating factor (PAF) synthesis in BAEC and HUVEC cells at a concentration of 100 ?M. Tocris Bioscience 3627

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

Density: 1.3±0.1 g/cm3
Boiling Point: 758.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.9±3.0 kJ/mol
Flash Point: 412.3±35.7 °C
Index of Refraction: 1.619
Molar Refractivity: 113.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): -1.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 323.7±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-011  (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):  2.31
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3857 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.486E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -21.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1221
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0079  (months      )
   Biowin4 (Primary Survey Model) :   3.3771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1993
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3515
 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  ): 25.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  2.5E+012 
   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 = 222.0383 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 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    :  7663
      Log Koc:  3.884 

 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 = 1.944 (BCF = 87.94)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.88E+020  hours   (7.835E+018 days)
    Half-Life from Model Lake : 2.051E+021  hours   (8.547E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       1.05e-013       1.16         1000       
   Water     9.33            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.673           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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