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Search term: MF = 'C_{14}H_{13}BrN_{2}O_{2}'
ChemSpider 2D Image | 4-[(2-Bromophenoxy)methyl]benzohydrazide | C14H13BrN2O2

4-[(2-Bromophenoxy)methyl]benzohydrazide

  • Molecular FormulaC14H13BrN2O2
  • Average mass321.169 Da
  • Monoisotopic mass320.016022 Da
  • ChemSpider ID501013

More details:

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

4-[(2-Bromophenoxy)methyl]benzohydrazide [ACD/IUPAC Name]
4-[(2-Bromophénoxy)méthyl]benzohydrazide [French] [ACD/IUPAC Name]
4-[(2-Bromphenoxy)methyl]benzohydrazid [German] [ACD/IUPAC Name]
Benzoic acid, 4-[(2-bromophenoxy)methyl]-, hydrazide [ACD/Index Name]
364745-38-0 [RN]
4-((2-Bromophenoxy)methyl)benzohydrazide
4-(2-bromophenoxymethyl)benzohydrazide
4-(2-Bromo-phenoxymethyl)-benzoic acid hydrazide
4-[(2-bromophenoxy)methyl]benzenecarbohydrazide
AC1LB4N8
More...

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

ZINC00370197 [DBID]
AK-968/40593432 [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: 1.631
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.09
ACD/KOC (pH 5.5): 368.80
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.18
ACD/KOC (pH 7.4): 370.07
Polar Surface Area: 64 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 217.8±3.0 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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-009  (Modified Grain method)
    Subcooled liquid VP: 2.25E-007 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):  22.74
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2045.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.727E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -12.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6162
   Biowin2 (Non-Linear Model)     :   0.2726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2953  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2443
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2433
 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):  3E-005 Pa (2.25E-007 mm Hg)
  Log Koa (Koawin est  ): 15.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  383 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.783 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7775 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.836 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4716
      Log Koc:  3.674 

 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 = 1.651 (BCF = 44.8)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.962E+010  hours   (2.484E+009 days)
    Half-Life from Model Lake : 6.504E+011  hours   (2.71E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       8.21e-007       11.8         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.322           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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