ChemSpider 2D Image | 2-{[2-(4-Hydroxybenzoyl)hydrazino]carbonyl}benzoic acid | C15H12N2O5

2-{[2-(4-Hydroxybenzoyl)hydrazino]carbonyl}benzoic acid

  • Molecular FormulaC15H12N2O5
  • Average mass300.266 Da
  • Monoisotopic mass300.074615 Da
  • ChemSpider ID593338

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

1,2-Benzenedicarboxylic acid, mono[2-(4-hydroxybenzoyl)hydrazide] [ACD/Index Name]
2-{[2-(4-Hydroxybenzoyl)hydrazino]carbonyl}benzoesäure [German] [ACD/IUPAC Name]
2-{[2-(4-Hydroxybenzoyl)hydrazino]carbonyl}benzoic acid [ACD/IUPAC Name]
2-{[2-(4-hydroxybenzoyl)hydrazinyl]carbonyl}benzoic acid
Acide 2-{[2-(4-hydroxybenzoyl)hydrazino]carbonyl}benzoïque [French] [ACD/IUPAC Name]
2-({2-[(4-hydroxyphenyl)carbonyl]hydrazinyl}carbonyl)benzoic acid
2-[[(4-hydroxybenzoyl)amino]carbamoyl]benzoic acid
2-[N'-(4-Hydroxy-benzoyl)-hydrazinocarbonyl]-benzoic acid
2-{N-[(4-hydroxyphenyl)carbonylamino]carbamoyl}benzoic acid
314284-99-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40185529 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 686.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.7±3.0 kJ/mol
    Flash Point: 369.0±31.5 °C
    Index of Refraction: 1.661
    Molar Refractivity: 77.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.97
    ACD/LogD (pH 5.5): -0.73
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.08
    ACD/LogD (pH 7.4): -1.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 116 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 70.8±3.0 dyne/cm
    Molar Volume: 209.0±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-014  (Modified Grain method)
    Subcooled liquid VP: 4.58E-012 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):  3782
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5707e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.254E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -18.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8973
   Biowin2 (Non-Linear Model)     :   0.8885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6799  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0472
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4189
 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):  6.11E-010 Pa (4.58E-012 mm Hg)
  Log Koa (Koawin est  ): 19.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91E+003 
       Octanol/air (Koa) model:  5.81E+006 
   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 =  42.5258 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.018 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    :  111.6
      Log Koc:  2.048 

 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: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.15E+016  hours   (2.146E+015 days)
    Half-Life from Model Lake : 5.618E+017  hours   (2.341E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       8.36e-008       6.04         1000       
   Water     36.8            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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