Found 552 results

Search term: MF = 'C_{18}H_{14}BrN_{3}O'
ChemSpider 2D Image | 2-Bromo-N'-[(E)-(1-phenyl-1H-pyrrol-2-yl)methylene]benzohydrazide | C18H14BrN3O

2-Bromo-N'-[(E)-(1-phenyl-1H-pyrrol-2-yl)methylene]benzohydrazide

  • Molecular FormulaC18H14BrN3O
  • Average mass368.227 Da
  • Monoisotopic mass367.032013 Da
  • ChemSpider ID7836466

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Brom-N'-[(E)-(1-phenyl-1H-pyrrol-2-yl)methylen]benzohydrazid [German] [ACD/IUPAC Name]
2-Bromo-N'-[(E)-(1-phenyl-1H-pyrrol-2-yl)methylene]benzohydrazide [ACD/IUPAC Name]
2-Bromo-N'-[(E)-(1-phényl-1H-pyrrol-2-yl)méthylène]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 2-bromo-, 2-[(1E)-(1-phenyl-1H-pyrrol-2-yl)methylene]hydrazide [ACD/Index Name]
2-Bromo-benzoic acid (1-phenyl-1H-pyrrol-2-ylmethylene)-hydrazide
2-bromo-N'-[(E)-(1-phenyl-1H-pyrrol-2-yl)methylidene]benzohydrazide
2-bromo-N-[(E)-(1-phenylpyrrol-2-yl)methylideneamino]benzamide
2-BROMO-N`-[(1E)-(1-PHENYL-1H-PYRROL-2-YL)METHYLIDENE]BENZOHYDRAZIDE
2-BROMO-N`-[(1E)-(1-PHENYLPYRROL-2-YL)METHYLIDENE]BENZOHYDRAZIDE
638993-43-8 [RN]

    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: 1.641
    Molar Refractivity: 96.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1253.96
    ACD/KOC (pH 5.5): 5745.79
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1253.90
    ACD/KOC (pH 7.4): 5745.52
    Polar Surface Area: 46 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 49.5±7.0 dyne/cm
    Molar Volume: 266.9±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-011  (Modified Grain method)
    Subcooled liquid VP: 8.8E-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):  4.16
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.072E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -13.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5900
   Biowin2 (Non-Linear Model)     :   0.1092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1678  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1277
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0578
 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):  1.17E-006 Pa (8.8E-009 mm Hg)
  Log Koa (Koawin est  ): 16.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56 
       Octanol/air (Koa) model:  2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.4400 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.555E+005
      Log Koc:  5.407 

 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 = 2.061 (BCF = 115.1)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.603E+011  hours   (4.001E+010 days)
    Half-Life from Model Lake : 1.048E+013  hours   (4.365E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       1.28e-006       1.24         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement