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ChemSpider 2D Image | N'-[(1E)-1-(2-Oxo-2H-chromen-3-yl)ethylidene]benzohydrazide | C18H14N2O3

N'-[(1E)-1-(2-Oxo-2H-chromen-3-yl)ethylidene]benzohydrazide

  • Molecular FormulaC18H14N2O3
  • Average mass306.315 Da
  • Monoisotopic mass306.100433 Da
  • ChemSpider ID7890470
  • Double-bond stereo - Double-bond stereo


More details:






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

Benzoic acid, 2-[(1E)-1-(2-oxo-2H-1-benzopyran-3-yl)ethylidene]hydrazide [ACD/Index Name]
N'-[(1E)-1-(2-Oxo-2H-chromen-3-yl)ethyliden]benzohydrazid [German] [ACD/IUPAC Name]
N'-[(1E)-1-(2-Oxo-2H-chromen-3-yl)ethylidene]benzohydrazide [ACD/IUPAC Name]
N'-[(1E)-1-(2-Oxo-2H-chromén-3-yl)éthylidène]benzohydrazide [French] [ACD/IUPAC Name]
157333-03-4 [RN]
N-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]benzamide
N`-[(1E)-1-(2-OXO-2H-CHROMEN-3-YL)ETHYLIDENE]BENZOHYDRAZIDE
N`-[(1E)-1-(2-OXOCHROMEN-3-YL)ETHYLIDENE]BENZOHYDRAZIDE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.623
Molar Refractivity: 86.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.23
ACD/KOC (pH 5.5): 1129.58
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.22
ACD/KOC (pH 7.4): 1129.51
Polar Surface Area: 68 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 246.4±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-011  (Modified Grain method)
    Subcooled liquid VP: 6.01E-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):  12.53
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -10.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9040
   Biowin2 (Non-Linear Model)     :   0.9894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6845  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2251
   Biowin6 (MITI Non-Linear Model):   0.0605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2142
 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):  8.01E-007 Pa (6.01E-009 mm Hg)
  Log Koa (Koawin est  ): 13.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74 
       Octanol/air (Koa) model:  14.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7503 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.229 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.102E+004
      Log Koc:  4.042 

 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 = 1.964 (BCF = 91.96)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.834E+008  hours   (3.681E+007 days)
    Half-Life from Model Lake : 9.637E+009  hours   (4.015E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.00187         4.33         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.774           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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