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Search term: MF = 'C_{18}H_{14}BrN_{3}O'
ChemSpider 2D Image | 5-Bromo-N'-[(1Z)-1-(2-naphthyl)ethylidene]nicotinohydrazide | C18H14BrN3O

5-Bromo-N'-[(1Z)-1-(2-naphthyl)ethylidene]nicotinohydrazide

  • Molecular FormulaC18H14BrN3O
  • Average mass368.227 Da
  • Monoisotopic mass367.032013 Da
  • ChemSpider ID4495169

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Pyridinecarboxylic acid, 5-bromo-, 2-[(1Z)-1-(2-naphthalenyl)ethylidene]hydrazide [ACD/Index Name]
5-Brom-N'-[(1Z)-1-(2-naphthyl)ethyliden]nicotinohydrazid [German] [ACD/IUPAC Name]
5-Bromo-N'-[(1Z)-1-(2-naphthyl)ethylidene]nicotinohydrazide [ACD/IUPAC Name]
5-Bromo-N'-[(1Z)-1-(2-naphtyl)éthylidène]nicotinohydrazide [French] [ACD/IUPAC Name]
5-BROMO-N`-[(1Z)-1-(NAPHTHALEN-2-YL)ETHYLIDENE]PYRIDINE-3-CARBOHYDRAZIDE
5-Bromo-nicotinic acid (1-naphthalen-2-yl-ethylidene)-hydrazide
5-Bromonicotinic acid, (1-naphthalen-2-ylethylidene)hydrazide

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

BAS 03550307 [DBID]
BIM-0014698.P001 [DBID]
ZINC04673495 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 95.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 559.58
ACD/KOC (pH 5.5): 3224.92
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 559.49
ACD/KOC (pH 7.4): 3224.39
Polar Surface Area: 54 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 259.9±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-011  (Modified Grain method)
    Subcooled liquid VP: 7.43E-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):  0.3696
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.148 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.394E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -11.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3073
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0352  (months      )
   Biowin4 (Primary Survey Model) :   3.1442  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1675
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4433
 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):  9.91E-007 Pa (7.43E-009 mm Hg)
  Log Koa (Koawin est  ): 16.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03 
       Octanol/air (Koa) model:  1.23E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3531 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.198E+005
      Log Koc:  5.342 

 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 = 3.009 (BCF = 1021)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.478E+010  hours   (1.449E+009 days)
    Half-Life from Model Lake : 3.795E+011  hours   (1.581E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       2.35e-005       4.81         1000       
   Water     6.8             1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  13.9            1.3e+004     0          
     Persistence Time: 3.31e+003 hr

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