ChemSpider 2D Image | 2-(4-Bromo-3-methylphenoxy)acetohydrazide | C9H11BrN2O2

2-(4-Bromo-3-methylphenoxy)acetohydrazide

  • Molecular FormulaC9H11BrN2O2
  • Average mass259.100 Da
  • Monoisotopic mass258.000397 Da
  • ChemSpider ID638280

More details:

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

2-(4-Brom-3-methylphenoxy)acetohydrazid [German] [ACD/IUPAC Name]
2-(4-Bromo-3-methylphenoxy)acetic acid hydrazide
2-(4-Bromo-3-methylphenoxy)acetohydrazide [ACD/IUPAC Name]
2-(4-Bromo-3-méthylphénoxy)acétohydrazide [French] [ACD/IUPAC Name]
327070-44-0 [RN]
Acetic acid, 2-(4-bromo-3-methylphenoxy)-, hydrazide [ACD/Index Name]
(4-Bromo-3-methyl-phenoxy)-acetic acid hydrazide
acetic acid, (4-bromo-3-methylphenoxy)-, hydrazide

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

MFCD01001353 [DBID]
ZINC00143581 [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: 456.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.9±25.9 °C
    Index of Refraction: 1.580
    Molar Refractivity: 57.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.47
    ACD/LogD (pH 5.5): 1.20
    ACD/BCF (pH 5.5): 4.76
    ACD/KOC (pH 5.5): 106.35
    ACD/LogD (pH 7.4): 1.20
    ACD/BCF (pH 7.4): 4.77
    ACD/KOC (pH 7.4): 106.52
    Polar Surface Area: 64 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 172.0±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-007  (Modified Grain method)
    Subcooled liquid VP: 1.37E-005 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):  835.5
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6502e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.220E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -10.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7004
   Biowin2 (Non-Linear Model)     :   0.6170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0459
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3820
 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):  0.00183 Pa (1.37E-005 mm Hg)
  Log Koa (Koawin est  ): 12.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00164 
       Octanol/air (Koa) model:  0.417 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.056 
       Mackay model           :  0.116 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9992 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.937 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  495
      Log Koc:  2.695 

 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 = 0.563 (BCF = 3.659)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.498E+009  hours   (6.243E+007 days)
    Half-Life from Model Lake : 1.635E+010  hours   (6.81E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       7.39e-006       9.87         1000       
   Water     30.1            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement