Found 1 result

Search term: ZWBVZENHCZAZKT-GIJQJNRQSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 5-Bromo-N'-[(E)-(3,4-dimethoxyphenyl)methylene]-2-hydroxybenzohydrazide | C16H15BrN2O4

5-Bromo-N'-[(E)-(3,4-dimethoxyphenyl)methylene]-2-hydroxybenzohydrazide

  • Molecular FormulaC16H15BrN2O4
  • Average mass379.205 Da
  • Monoisotopic mass378.021515 Da
  • ChemSpider ID7831485

  • Double-bond stereo - Double-bond stereo

More details:

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

5-Brom-N'-[(E)-(3,4-dimethoxyphenyl)methylen]-2-hydroxybenzohydrazid [German] [ACD/IUPAC Name]
5-Bromo-N'-[(E)-(3,4-dimethoxyphenyl)methylene]-2-hydroxybenzohydrazide [ACD/IUPAC Name]
5-Bromo-N'-[(E)-(3,4-diméthoxyphényl)méthylène]-2-hydroxybenzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 5-bromo-2-hydroxy-, 2-[(1E)-(3,4-dimethoxyphenyl)methylene]hydrazide [ACD/Index Name]
5-Bromo-2-hydroxy-benzoic acid (3,4-dimethoxy-benzylidene)-hydrazide
5-bromo-N'-[(E)-(3,4-dimethoxyphenyl)methylidene]-2-hydroxybenzohydrazide
N-[(1E)-2-(3,4-dimethoxyphenyl)-1-azavinyl](5-bromo-2-hydroxyphenyl)carboxamide

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

A0611/0028275 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.597
Molar Refractivity: 89.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 874.31
ACD/KOC (pH 5.5): 4429.04
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 549.43
ACD/KOC (pH 7.4): 2783.29
Polar Surface Area: 80 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 261.0±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-012  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  12.84
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  170.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.113E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -11.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8363
   Biowin2 (Non-Linear Model)     :   0.7943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1653  (months      )
   Biowin4 (Primary Survey Model) :   3.3410  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2458
   Biowin6 (MITI Non-Linear Model):   0.0593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5742
 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):  1.36E-007 Pa (1.02E-009 mm Hg)
  Log Koa (Koawin est  ): 15.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  280 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.0774 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.024E+004
      Log Koc:  4.010 

 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 = 2.082 (BCF = 120.8)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.306E+010  hours   (5.442E+008 days)
    Half-Life from Model Lake : 1.425E+011  hours   (5.936E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.000528        4.14         1000       
   Water     9.04            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.03            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

Click to predict properties on the Chemicalize site


Advertisement