ChemSpider 2D Image | Leteprinim | C15H13N5O4

Leteprinim

  • Molecular FormulaC15H13N5O4
  • Average mass327.295 Da
  • Monoisotopic mass327.096741 Da
  • ChemSpider ID116710

More details:






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

138117-50-7 [RN]
4-((3-(6-Oxo-1,6-dihydro-9H-purin-9-yl)propanoyl)amino)benzoic Acid
4-{[3-(6-Oxo-3,6-dihydro-9H-purin-9-yl)propanoyl]amino}benzoesäure [German] [ACD/IUPAC Name]
4-{[3-(6-Oxo-3,6-dihydro-9H-purin-9-yl)propanoyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 4-{[3-(6-oxo-3,6-dihydro-9H-purin-9-yl)propanoyl]amino}benzoïque [French] [ACD/IUPAC Name]
AIT 082 acid
Benzoic acid, 4-[[3-(3,6-dihydro-6-oxo-9H-purin-9-yl)-1-oxopropyl]amino]- [ACD/Index Name]
Leteprinim [Wiki]
4-((3-(1,6-Dihydro-6-oxo-9H-purin-9-yl)-1-oxopropyl)amino)benzoic acid
4-((3-(1,6-dihyro-6-oxo-9H-purin-9-yl)-1-oxopropyl)amino)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIT 082 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.740
Molar Refractivity: 83.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.52
ACD/LogD (pH 7.4): -2.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 72.5±7.0 dyne/cm
Molar Volume: 207.3±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) =  -2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-016  (Modified Grain method)
    Subcooled liquid VP: 6.77E-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):  2.277e+004
       log Kow used: -2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.025e+005 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 :   6.28E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.248E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.04  (KowWin est)
  Log Kaw used:  -16.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9787
   Biowin2 (Non-Linear Model)     :   0.9700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5095  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3986
   Biowin6 (MITI Non-Linear Model):   0.0750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2829
 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):  9.03E-011 Pa (6.77E-013 mm Hg)
  Log Koa (Koawin est  ): 14.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E+004 
       Octanol/air (Koa) model:  87.1 
   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 = 149.2650 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.860 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    :  382.7
      Log Koc:  2.583 

 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: -2.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.687E+015  hours   (7.028E+013 days)
    Half-Life from Model Lake :  1.84E+016  hours   (7.667E+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       2.54e-005       1.7          1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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