ChemSpider 2D Image | 5-[(4-Ethoxyphenoxy)methyl]-2-furohydrazide | C14H16N2O4

5-[(4-Ethoxyphenoxy)methyl]-2-furohydrazide

  • Molecular FormulaC14H16N2O4
  • Average mass276.288 Da
  • Monoisotopic mass276.110992 Da
  • ChemSpider ID4280183

More details:

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

2-Furancarboxylic acid, 5-[(4-ethoxyphenoxy)methyl]-, hydrazide [ACD/Index Name]
438464-88-1 [RN]
5-(4-ETHOXYPHENOXYMETHYL)FURAN-2-CARBOHYDRAZIDE
5-[(4-Ethoxyphenoxy)methyl]-2-furohydrazid [German] [ACD/IUPAC Name]
5-[(4-Ethoxyphenoxy)methyl]-2-furohydrazide [ACD/IUPAC Name]
5-[(4-Éthoxyphénoxy)méthyl]-2-furohydrazide [French] [ACD/IUPAC Name]
5-[(4-Ethoxyphenoxy)methyl]furan-2-carbohydrazide [ACD/IUPAC Name]
T5OJ BVMZ E1OR DO2 [WLN]
AC1NNZTJ
AGN-PC-0LMPQV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40468187 [DBID]
ChemDiv3_006137 [DBID]
ZINC02507408 [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: 1.568
    Molar Refractivity: 73.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): 1.06
    ACD/BCF (pH 5.5): 3.79
    ACD/KOC (pH 5.5): 90.20
    ACD/LogD (pH 7.4): 1.06
    ACD/BCF (pH 7.4): 3.79
    ACD/KOC (pH 7.4): 90.38
    Polar Surface Area: 87 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 225.0±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-008  (Modified Grain method)
    Subcooled liquid VP: 5.5E-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):  436.1
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.920E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -12.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8798
   Biowin2 (Non-Linear Model)     :   0.9729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4724  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0489
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5586
 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):  7.33E-005 Pa (5.5E-007 mm Hg)
  Log Koa (Koawin est  ): 14.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0409 
       Octanol/air (Koa) model:  126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.596 
       Mackay model           :  0.766 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.7112 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.681 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2030
      Log Koc:  3.308 

 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 = 0.730 (BCF = 5.375)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.813E+011  hours   (1.172E+010 days)
    Half-Life from Model Lake : 3.068E+012  hours   (1.278E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       1.06e-007       2.01         1000       
   Water     25.7            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


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