ChemSpider 2D Image | Aminopeptidase N Inhibitor | C17H10N2O8

Aminopeptidase N Inhibitor

  • Molecular FormulaC17H10N2O8
  • Average mass370.270 Da
  • Monoisotopic mass370.043701 Da
  • ChemSpider ID8243268

More details:

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

[3-Nitro-2-(2-nitrophenyl)-4-oxo-4H-chromen-8-yl]acetic acid [ACD/IUPAC Name]
[3-Nitro-2-(2-nitrophenyl)-4-oxo-4H-chromen-8-yl]essigsäure [German] [ACD/IUPAC Name]
3-nitro-2-(2-nitrophenyl)-4-oxo-4H-1-benzopyran-8-acetic acid
4H-1-Benzopyran-8-acetic acid, 3-nitro-2-(2-nitrophenyl)-4-oxo- [ACD/Index Name]
596108-59-7 [RN]
Acide [3-nitro-2-(2-nitrophényl)-4-oxo-4H-chromén-8-yl]acétique [French] [ACD/IUPAC Name]
Aminopeptidase N Inhibitor
[3-Nitro-2-(2-nitro-phenyl)-4-oxo-4H-chromen-8-yl]-acetic acid
3-nitro-2-(2-nitrophenyl)-4-oxo-4H-1-benzopyran-8-aceticacid
CHEMBL125622

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

Density: 1.6±0.1 g/cm3
Boiling Point: 591.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 311.6±30.1 °C
Index of Refraction: 1.702
Molar Refractivity: 87.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 1.79
ACD/KOC (pH 5.5): 21.71
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 86.0±5.0 dyne/cm
Molar Volume: 226.1±5.0 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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-012  (Modified Grain method)
    Subcooled liquid VP: 6.25E-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):  14.33
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.361 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.350E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -16.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5323
   Biowin2 (Non-Linear Model)     :   0.1490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4205  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0811
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1949
 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):  8.33E-008 Pa (6.25E-010 mm Hg)
  Log Koa (Koawin est  ): 19.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36 
       Octanol/air (Koa) model:  3.64E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4968 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.351 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec
      Half-Life =     1.091 Days (at 7E11 mol/cm3)
      Half-Life =     26.194 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  337.2
      Log Koc:  2.528 

 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: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.664E+014  hours   (3.193E+013 days)
    Half-Life from Model Lake : 8.361E+015  hours   (3.484E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       2.61e-008       6.53         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.266           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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