ChemSpider 2D Image | [5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid | C21H16N4O5

[5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid

  • Molecular FormulaC21H16N4O5
  • Average mass404.375 Da
  • Monoisotopic mass404.112061 Da
  • ChemSpider ID20136275

More details:






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

[1,1'-Biphenyl]-3-acetic acid, 5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro- [ACD/Index Name]
[5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid [ACD/IUPAC Name]
[5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]essigsäure [German] [ACD/IUPAC Name]
{5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY-3'-NITRO-BIPHENYL-3-YL]-ACETIC ACID
Acide [5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphénylyl]acétique [French] [ACD/IUPAC Name]
(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-(3-nitrophenyl)phenyl)acetic acid
2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-(3-nitrophenyl)phenyl)acetic acid
5-aminopyrrolo[3,2-b]pyridine 5

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

Density: 1.5±0.1 g/cm3
Boiling Point: 703.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.1±3.0 kJ/mol
Flash Point: 379.4±32.9 °C
Index of Refraction: 1.762
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.02
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.43
Polar Surface Area: 158 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 84.9±3.0 dyne/cm
Molar Volume: 265.7±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-018  (Modified Grain method)
    Subcooled liquid VP: 8.75E-015 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):  27.25
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5069 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.250E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -24.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2594
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3471  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5725
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3690
 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):  1.17E-012 Pa (8.75E-015 mm Hg)
  Log Koa (Koawin est  ): 27.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E+006 
       Octanol/air (Koa) model:  8.28E+014 
   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 = 206.6073 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.091E+005
      Log Koc:  5.851 

 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: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.14E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.446E+023  hours   (6.027E+021 days)
    Half-Life from Model Lake : 1.578E+024  hours   (6.574E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       1.48e-011       1.24         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.322           8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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