ChemSpider 2D Image | 5-[(2-Benzylphenoxy)methyl]-2-furohydrazide | C19H18N2O3

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

  • Molecular FormulaC19H18N2O3
  • Average mass322.358 Da
  • Monoisotopic mass322.131744 Da
  • ChemSpider ID5511712

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

2-Furancarboxylic acid, 5-[[2-(phenylmethyl)phenoxy]methyl]-, hydrazide [ACD/Index Name]
5-(2-BENZYLPHENOXYMETHYL)FURAN-2-CARBOHYDRAZIDE
5-[(2-Benzylphenoxy)methyl]-2-furohydrazid [German] [ACD/IUPAC Name]
5-[(2-Benzylphenoxy)methyl]-2-furohydrazide [ACD/IUPAC Name]
5-[(2-Benzylphénoxy)méthyl]-2-furohydrazide [French] [ACD/IUPAC Name]
5-[(2-benzylphenoxy)methyl]furan-2-carbohydrazide
886496-23-7 [RN]
2-{[2-benzylphenoxy]methyl}furan-5-carbohydrazide
5-((2-Benzylphenoxy)methyl)furan-2-carbohydrazide
5-(2-Benzyl-phenoxymethyl)-furan-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04294083 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.611
    Molar Refractivity: 91.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.81
    ACD/KOC (pH 5.5): 477.26
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.89
    ACD/KOC (pH 7.4): 478.17
    Polar Surface Area: 77 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 263.9±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-010  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  13.56
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.755E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -12.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9087
   Biowin2 (Non-Linear Model)     :   0.9550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4456
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0534
 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):  2.23E-006 Pa (1.67E-008 mm Hg)
  Log Koa (Koawin est  ): 16.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35 
       Octanol/air (Koa) model:  3.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.9144 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.077E+005
      Log Koc:  5.032 

 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 = 1.847 (BCF = 70.35)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.675E+011  hours   (1.115E+010 days)
    Half-Life from Model Lake : 2.918E+012  hours   (1.216E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       2.25e-006       1.9          1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.554           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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