ChemSpider 2D Image | 5-[(2-Bromophenoxy)methyl]-2-furohydrazide | C12H11BrN2O3

5-[(2-Bromophenoxy)methyl]-2-furohydrazide

  • Molecular FormulaC12H11BrN2O3
  • Average mass311.131 Da
  • Monoisotopic mass309.995300 Da
  • ChemSpider ID625878

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

2-Furancarboxylic acid, 5-[(2-bromophenoxy)methyl]-, hydrazide [ACD/Index Name]
364620-04-2 [RN]
5-[(2-Bromophenoxy)methyl]-2-furohydrazide [ACD/IUPAC Name]
5-[(2-Bromophénoxy)méthyl]-2-furohydrazide [French] [ACD/IUPAC Name]
5-[(2-bromophenoxy)methyl]furan-2-carbohydrazide
5-[(2-Bromphenoxy)methyl]-2-furohydrazid [German] [ACD/IUPAC Name]
5-((2-Bromophenoxy)methyl)furan-2-carbohydrazide
5-(2-BROMOPHENOXYMETHYL)FURAN-2-CARBOHYDRAZIDE
5-(2-Bromo-phenoxymethyl)-furan-2-carboxylic acid
5-(2-BROMO-PHENOXYMETHYL)-FURAN-2-CARBOXYLIC ACID HYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40595078 [DBID]
ZINC00115699 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.614
    Molar Refractivity: 69.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.18
    ACD/LogD (pH 5.5): 1.45
    ACD/BCF (pH 5.5): 7.45
    ACD/KOC (pH 5.5): 146.37
    ACD/LogD (pH 7.4): 1.45
    ACD/BCF (pH 7.4): 7.46
    ACD/KOC (pH 7.4): 146.64
    Polar Surface Area: 77 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 200.6±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-008  (Modified Grain method)
    Subcooled liquid VP: 7.14E-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):  146.5
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21649 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]:  4.136E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -12.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6210
   Biowin2 (Non-Linear Model)     :   0.3017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3175  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3225  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2309
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4342
 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):  9.52E-005 Pa (7.14E-007 mm Hg)
  Log Koa (Koawin est  ): 14.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0315 
       Octanol/air (Koa) model:  51.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.532 
       Mackay model           :  0.716 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.1000 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.624 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2557
      Log Koc:  3.408 

 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 = 0.975 (BCF = 9.445)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.868E+010  hours   (2.445E+009 days)
    Half-Life from Model Lake : 6.401E+011  hours   (2.667E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       4.05e-007       2.35         1000       
   Water     20              900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.0975          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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