ChemSpider 2D Image | N'-{(Z)-[5-(4-Bromophenyl)-2-furyl]methylene}-6-methylnicotinohydrazide | C18H14BrN3O2

N'-{(Z)-[5-(4-Bromophenyl)-2-furyl]methylene}-6-methylnicotinohydrazide

  • Molecular FormulaC18H14BrN3O2
  • Average mass384.227 Da
  • Monoisotopic mass383.026947 Da
  • ChemSpider ID4602263
  • Double-bond stereo - Double-bond stereo


More details:






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

3-Pyridinecarboxylic acid, 6-methyl-, 2-[(1Z)-[5-(4-bromophenyl)-2-furanyl]methylene]hydrazide [ACD/Index Name]
N'-{(Z)-[5-(4-Bromophenyl)-2-furyl]methylene}-6-methylnicotinohydrazide [ACD/IUPAC Name]
N'-{(Z)-[5-(4-Bromophényl)-2-furyl]méthylène}-6-méthylnicotinohydrazide [French] [ACD/IUPAC Name]
N'-{(Z)-[5-(4-Bromphenyl)-2-furyl]methylen}-6-methylnicotinohydrazid [German] [ACD/IUPAC Name]
328542-57-0 [RN]
6-Methyl-nicotinic acid [5-(4-bromo-phenyl)-furan-2-ylmethylene]-hydrazide
Benzoic acid, 4-(aminomethyl)- (9CI)
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-6-methylpyridine-3-carboxamide
N-[[5-(4-BROMOPHENYL)FURAN-2-YL]METHYLIDENEAMINO]-6-METHYLPYRIDINE-3-CARBOXAMIDE
N`-[(1Z)-[5-(4-BROMOPHENYL)FURAN-2-YL]METHYLIDENE]-6-METHYLPYRIDINE-3-CARBOHYDRAZIDE
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.645
Molar Refractivity: 96.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 248.74
ACD/KOC (pH 5.5): 1788.01
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 257.05
ACD/KOC (pH 7.4): 1847.74
Polar Surface Area: 67 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 266.4±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-011  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  1.066
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.271E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -12.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3544
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9250  (months      )
   Biowin4 (Primary Survey Model) :   3.0526  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1920
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2796
 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):  5.39E-007 Pa (4.04E-009 mm Hg)
  Log Koa (Koawin est  ): 16.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.57 
       Octanol/air (Koa) model:  4.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.8088 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.971E+005
      Log Koc:  5.599 

 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 = 2.506 (BCF = 320.7)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.439E+010  hours   (2.266E+009 days)
    Half-Life from Model Lake : 5.934E+011  hours   (2.472E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       3.22e-005       3.58         1000       
   Water     8.28            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.66            1.3e+004     0          
     Persistence Time: 2.97e+003 hr




                    

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