ChemSpider 2D Image | 2-(4-Bromo-2-chlorophenoxy)propanehydrazide | C9H10BrClN2O2

2-(4-Bromo-2-chlorophenoxy)propanehydrazide

  • Molecular FormulaC9H10BrClN2O2
  • Average mass293.545 Da
  • Monoisotopic mass291.961395 Da
  • ChemSpider ID3062455

More details:

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

2-(4-Brom-2-chlorphenoxy)propanhydrazid [German] [ACD/IUPAC Name]
2-(4-Bromo-2-chlorophenoxy)propanehydrazide [ACD/IUPAC Name]
2-(4-Bromo-2-chlorophénoxy)propanehydrazide [French] [ACD/IUPAC Name]
588679-51-0 [RN]
Propanoic acid, 2-(4-bromo-2-chlorophenoxy)-, hydrazide [ACD/Index Name]
[588679-51-0] [RN]
2-(4-Bromo-2-chlorophenoxy)propanohydrazide
2-(4-Bromo-2-chloro-phenoxy)-propionic acid hydrazide
VS-05637

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

MFCD03423121 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 461.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.1±25.9 °C
    Index of Refraction: 1.585
    Molar Refractivity: 61.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 8.83
    ACD/KOC (pH 5.5): 165.38
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 8.84
    ACD/KOC (pH 7.4): 165.63
    Polar Surface Area: 64 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 184.6±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-007  (Modified Grain method)
    Subcooled liquid VP: 7.12E-006 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):  193.1
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7473e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.881E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -10.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4469
   Biowin2 (Non-Linear Model)     :   0.0688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1497  (months      )
   Biowin4 (Primary Survey Model) :   3.1825  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1916
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0801
 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):  0.000949 Pa (7.12E-006 mm Hg)
  Log Koa (Koawin est  ): 12.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00316 
       Octanol/air (Koa) model:  1.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.202 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7054 E-12 cm3/molecule-sec
      Half-Life =     0.640 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  818.4
      Log Koc:  2.913 

 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 = 0.960 (BCF = 9.116)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.788E+009  hours   (7.45E+007 days)
    Half-Life from Model Lake : 1.951E+010  hours   (8.128E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       4.27e-006       15.4         1000       
   Water     19.9            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  0.097           1.3e+004     0          
     Persistence Time: 2.05e+003 hr

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