ChemSpider 2D Image | A33853 | C20H13N3O6

A33853

  • Molecular FormulaC20H13N3O6
  • Average mass391.334 Da
  • Monoisotopic mass391.080444 Da
  • ChemSpider ID117665

More details:

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

2-(3-Hydroxy-2-(((3-hydroxy-2-pyridinyl)carbonyl)amino)phenyl)-4-benzoxazolecarboxylic acid
2-(3-hydroxy-2-(3-hydroxypicolinamido)phenyl)benzo[d]oxazole-4-carboxylic acid
2-(3-Hydroxy-2-{[(3-hydroxy-2-pyridinyl)carbonyl]amino}phenyl)-1,3-benzoxazol-4-carbonsäure [German] [ACD/IUPAC Name]
2-(3-Hydroxy-2-{[(3-hydroxy-2-pyridinyl)carbonyl]amino}phenyl)-1,3-benzoxazole-4-carboxylic acid [ACD/IUPAC Name]
4-Benzoxazolecarboxylic acid, 2-[3-hydroxy-2-[[(3-hydroxy-2-pyridinyl)carbonyl]amino]phenyl]- [ACD/Index Name]
80148-45-4 [RN]
A33853
Acide 2-(3-hydroxy-2-{[(3-hydroxy-2-pyridinyl)carbonyl]amino}phényl)-1,3-benzoxazole-4-carboxylique [French] [ACD/IUPAC Name]
c5np90052B - A33853
[80148-45-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A 33853 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 644.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 343.8±31.5 °C
Index of Refraction: 1.771
Molar Refractivity: 102.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 146 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 89.9±3.0 dyne/cm
Molar Volume: 246.3±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-019  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  8.143
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.242E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -24.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0253
   Biowin2 (Non-Linear Model)     :   0.9396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2204
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4774
 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):  1.36E-013 Pa (1.02E-015 mm Hg)
  Log Koa (Koawin est  ): 27.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+007 
       Octanol/air (Koa) model:  1.68E+015 
   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 =  40.0389 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.206 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    :  2.06E+004
      Log Koc:  4.314 

 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: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.7E+023  hours   (1.125E+022 days)
    Half-Life from Model Lake : 2.945E+024  hours   (1.227E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       6.52e-011       6.41         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.342           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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