ChemSpider 2D Image | MFCD00680727 | C18H12Cl2N2O3

MFCD00680727

  • Molecular FormulaC18H12Cl2N2O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5263561

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 2-hydroxy-, 2-[(1E)-[5-(2,4-dichlorophenyl)-2-furanyl]methylene]hydrazide [ACD/Index Name]
MFCD00680727
N'-{(E)-[5-(2,4-Dichlorophenyl)-2-furyl]methylene}-2-hydroxybenzohydrazide [ACD/IUPAC Name]
N'-{(E)-[5-(2,4-Dichlorophényl)-2-furyl]méthylène}-2-hydroxybenzohydrazide [French] [ACD/IUPAC Name]
N'-{(E)-[5-(2,4-dichlorophenyl)-2-furyl]methylidene}-2-hydroxybenzohydrazide
N'-{(E)-[5-(2,4-Dichlorphenyl)-2-furyl]methylen}-2-hydroxybenzohydrazid [German] [ACD/IUPAC Name]
2-HYDROXY-BENZOIC ACID (5-(2,4-DICHLORO-PHENYL)-FURAN-2-YLMETHYLENE)-HYDRAZIDE
2-Hydroxy-benzoic acid [5-(2,4-dichloro-phenyl)-furan-2-ylmethylene]-hydrazide
N'-[(1E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-hydroxybenzohydrazide
N-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-hydroxybenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00392432 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-013  (Modified Grain method)
    Subcooled liquid VP: 9.28E-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):  0.332
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.662E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -9.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3199
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0132  (months      )
   Biowin4 (Primary Survey Model) :   3.0154  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2633
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7135
 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):  1.24E-008 Pa (9.28E-011 mm Hg)
  Log Koa (Koawin est  ): 15.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  242 
       Octanol/air (Koa) model:  723 
   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 =  83.0780 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.545 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    :  6.702E+005
      Log Koc:  5.826 

 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 = 3.536 (BCF = 3432)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.312E+008  hours   (1.797E+007 days)
    Half-Life from Model Lake : 4.704E+009  hours   (1.96E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.0312          3.09         1000       
   Water     4.94            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  42.3            1.3e+004     0          
     Persistence Time: 3.29e+003 hr

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