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ChemSpider 2D Image | 2-Hydroxy-N'-(2-hydroxybenzoyl)benzohydrazide | C14H12N2O4

2-Hydroxy-N'-(2-hydroxybenzoyl)benzohydrazide

  • Molecular FormulaC14H12N2O4
  • Average mass272.256 Da
  • Monoisotopic mass272.079712 Da
  • ChemSpider ID58791

More details:

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

23647-78-1 [RN]
245-804-4 [EINECS]
2-hydroxybenzoic acid 2-(2-hydroxybenzoyl)hydrazide
2-Hydroxy-N'-(2-hydroxybenzoyl)benzohydrazid [German] [ACD/IUPAC Name]
2-Hydroxy-N'-(2-hydroxybenzoyl)benzohydrazide [ACD/IUPAC Name]
2-Hydroxy-N'-(2-hydroxybenzoyl)benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-, 2-(2-hydroxybenzoyl)hydrazide [ACD/Index Name]
1,2-Bis(2-hydroxybenzoyl)hydrazine
2-Hydroxy-benzoic acid N'-(2-hydroxy-benzoyl)-hydrazide
di-2OHPhCO hydr
More...

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

AE-848/32079025 [DBID]
AIDS009001 [DBID]
AIDS-009001 [DBID]
NCI60_003912 [DBID]
NSC408200 [DBID]
NSC691999 [DBID]
ZINC00225708 [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: 595.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 314.1±30.1 °C
Index of Refraction: 1.663
Molar Refractivity: 72.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.06
ACD/KOC (pH 5.5): 253.72
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 12.93
ACD/KOC (pH 7.4): 204.33
Polar Surface Area: 99 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 194.9±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-014  (Modified Grain method)
    Subcooled liquid VP: 1.27E-011 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):  268.1
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.338E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -11.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8495
   Biowin2 (Non-Linear Model)     :   0.7231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7103  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5343  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2766
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2341
 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):  1.69E-009 Pa (1.27E-011 mm Hg)
  Log Koa (Koawin est  ): 13.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+003 
       Octanol/air (Koa) model:  24.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.0417 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.782 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    :  2108
      Log Koc:  3.324 

 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 = 1.464 (BCF = 29.14)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     6E+009  hours   (2.5E+008 days)
    Half-Life from Model Lake : 6.546E+010  hours   (2.727E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.0674          3.56         1000       
   Water     16.5            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.249           8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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