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ChemSpider 2D Image | 2-[(2,3-Dihydroxy-benzylidene)-amino]-benzamide | C14H12N2O3

2-[(2,3-Dihydroxy-benzylidene)-amino]-benzamide

  • Molecular FormulaC14H12N2O3
  • Average mass256.257 Da
  • Monoisotopic mass256.084778 Da
  • ChemSpider ID12551736
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(2,3-Dihydroxy-benzylidene)-amino]-benzamide
2-[(E)-(2,3-Dihydroxybenzyliden)amino]benzamid [German] [ACD/IUPAC Name]
2-[(E)-(2,3-Dihydroxybenzylidene)amino]benzamide [ACD/IUPAC Name]
2-[(E)-(2,3-Dihydroxybenzylidène)amino]benzamide [French] [ACD/IUPAC Name]
2-{[(E)-(2,3-Dihydroxyphenyl)methylene]amino}benzamide
Benzamide, 2-[[(1E)-(2,3-dihydroxyphenyl)methylene]amino]- [ACD/Index Name]
(E)-2-((2,3-dihydroxybenzylidene)amino)benzamide
2-[(1E)-2-(2,3-dihydroxyphenyl)-1-azavinyl]benzamide
2-[(2,3-dihydroxybenzylidene)amino]benzamide [ACD/IUPAC Name]
2-{[(1E)-(2,3-dihydroxyphenyl)methylene]amino}benzamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 542.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 282.1±30.1 °C
Index of Refraction: 1.634
Molar Refractivity: 69.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.53
ACD/KOC (pH 5.5): 224.36
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.07
ACD/KOC (pH 7.4): 183.65
Polar Surface Area: 96 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 55.0±7.0 dyne/cm
Molar Volume: 194.3±7.0 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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-011  (Modified Grain method)
    Subcooled liquid VP: 2.21E-009 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):  1.194e+004
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4065e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.105E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -16.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0673
   Biowin2 (Non-Linear Model)     :   0.9797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6914  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7628  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2526
   Biowin6 (MITI Non-Linear Model):   0.1294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2053
 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):  2.95E-007 Pa (2.21E-009 mm Hg)
  Log Koa (Koawin est  ): 17.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.2 
       Octanol/air (Koa) model:  1.34E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7716 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.811E+004
      Log Koc:  4.258 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.14E+015  hours   (8.916E+013 days)
    Half-Life from Model Lake : 2.334E+016  hours   (9.727E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.07e-009       4.29         1000       
   Water     40.8            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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