ChemSpider 2D Image | N'-[(E)-(5-Bromo-2-methoxyphenyl)methylene]-3-nitrobenzohydrazide | C15H12BrN3O4

N'-[(E)-(5-Bromo-2-methoxyphenyl)methylene]-3-nitrobenzohydrazide

  • Molecular FormulaC15H12BrN3O4
  • Average mass378.177 Da
  • Monoisotopic mass377.001099 Da
  • ChemSpider ID7840560

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 3-nitro-, 2-[(1E)-(5-bromo-2-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(5-Brom-2-methoxyphenyl)methylen]-3-nitrobenzohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(5-Bromo-2-methoxyphenyl)methylene]-3-nitrobenzohydrazide [ACD/IUPAC Name]
N'-[(E)-(5-Bromo-2-méthoxyphényl)méthylène]-3-nitrobenzohydrazide [French] [ACD/IUPAC Name]
3-Nitro-benzoic acid (5-bromo-2-methoxy-benzylidene)-hydrazide
Benzhydrazide, 3-nitro-N2-(5-bromo-2-methoxybenzylideno)-
N-[(1E)-2-(5-bromo-2-methoxyphenyl)-1-azavinyl](3-nitrophenyl)carboxamide
N'-[(E)-(5-bromo-2-methoxyphenyl)methylidene]-3-nitrobenzohydrazide
N`-[(1E)-(5-BROMO-2-METHOXYPHENYL)METHYLIDENE]-3-NITROBENZOHYDRAZIDE

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

A0758/0035432 [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: 1.630
Molar Refractivity: 88.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 286.21
ACD/KOC (pH 5.5): 1995.72
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 286.10
ACD/KOC (pH 7.4): 1994.95
Polar Surface Area: 97 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 53.8±7.0 dyne/cm
Molar Volume: 247.3±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-011  (Modified Grain method)
    Subcooled liquid VP: 1.02E-008 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):  1.52
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1017 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.724E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -11.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2840
   Biowin2 (Non-Linear Model)     :   0.0134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9997  (months      )
   Biowin4 (Primary Survey Model) :   3.1173  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1904
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0855
 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-006 Pa (1.02E-008 mm Hg)
  Log Koa (Koawin est  ): 15.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21 
       Octanol/air (Koa) model:  501 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9086 E-12 cm3/molecule-sec
      Half-Life =     0.672 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.003E+004
      Log Koc:  4.001 

 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 = 2.049 (BCF = 111.9)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.559E+010  hours   (1.066E+009 days)
    Half-Life from Model Lake : 2.791E+011  hours   (1.163E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       2.71e-005       16.1         1000       
   Water     9.08            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.932           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

Click to predict properties on the Chemicalize site


Advertisement