ChemSpider 2D Image | 5-[(4-Propylphenoxy)methyl]-2-furohydrazide | C15H18N2O3

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

  • Molecular FormulaC15H18N2O3
  • Average mass274.315 Da
  • Monoisotopic mass274.131744 Da
  • ChemSpider ID634776

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

2-Furancarboxylic acid, 5-[(4-propylphenoxy)methyl]-, hydrazide [ACD/Index Name]
364743-27-1 [RN]
5-((4-Propylphenoxy)methyl)furan-2-carbohydrazide
5-[(4-Propylphenoxy)methyl]-2-furohydrazid [German] [ACD/IUPAC Name]
5-[(4-Propylphenoxy)methyl]-2-furohydrazide [ACD/IUPAC Name]
5-[(4-Propylphénoxy)méthyl]-2-furohydrazide [French] [ACD/IUPAC Name]
5-(4-PROPYLPHENOXYMETHYL)FURAN-2-CARBOHYDRAZIDE
5-(4-Propyl-phenoxymethyl)-furan-2-carboxylic acid
5-(4-Propyl-phenoxymethyl)-furan-2-carboxylic acid hydrazide
5-(4-PROPYL-PHENOXYMETHYL)-FURAN-2-CARBOXYLIC ACIDHYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02090996 [DBID]
ZINC00135529 [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: 76.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 15.34
    ACD/KOC (pH 5.5): 245.62
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 15.37
    ACD/KOC (pH 7.4): 246.09
    Polar Surface Area: 77 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 233.8±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-008  (Modified Grain method)
    Subcooled liquid VP: 5.65E-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):  68.09
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2828.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.884E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -11.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8035
   Biowin2 (Non-Linear Model)     :   0.8742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2940
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2588
 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):  7.53E-005 Pa (5.65E-007 mm Hg)
  Log Koa (Koawin est  ): 14.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0398 
       Octanol/air (Koa) model:  46.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.59 
       Mackay model           :  0.761 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.6002 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8927
      Log Koc:  3.951 

 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 = 1.468 (BCF = 29.35)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.132E+010  hours   (4.715E+008 days)
    Half-Life from Model Lake : 1.234E+011  hours   (5.143E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       2e-006          1.95         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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