ChemSpider 2D Image | N'-[(2-Methoxyphenoxy)acetyl]-2-methyl-3-furohydrazide | C15H16N2O5

N'-[(2-Methoxyphenoxy)acetyl]-2-methyl-3-furohydrazide

  • Molecular FormulaC15H16N2O5
  • Average mass304.298 Da
  • Monoisotopic mass304.105927 Da
  • ChemSpider ID727570

More details:

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

3-Furancarboxylic acid, 2-methyl-, 2-[2-(2-methoxyphenoxy)acetyl]hydrazide [ACD/Index Name]
N'-[(2-Methoxyphenoxy)acetyl]-2-methyl-3-furohydrazid [German] [ACD/IUPAC Name]
N'-[(2-Methoxyphenoxy)acetyl]-2-methyl-3-furohydrazide [ACD/IUPAC Name]
N'-[2-(2-Méthoxyphénoxy)acétyl]-2-méthyl-3-furohydrazide [French] [ACD/IUPAC Name]
2-(2-methoxyphenoxy)-N-[(2-methyl(3-furyl))carbonylamino]acetamide
2-(2-METHOXYPHENOXY)-N`-(2-METHYLFURAN-3-CARBONYL)ACETOHYDRAZIDE
2-Methyl-furan-3-carboxylic acid N'-[2-(2-methoxy-phenoxy)-acetyl]-hydrazide
458553-15-6 [RN]
AC1LH6OP
AGN-PC-0JWQ9E
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40901142 [DBID]
MLS000701389 [DBID]
SMR000228750 [DBID]
ZINC00358491 [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: 549.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 286.0±30.1 °C
    Index of Refraction: 1.555
    Molar Refractivity: 78.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 1.00
    ACD/BCF (pH 5.5): 3.39
    ACD/KOC (pH 5.5): 83.49
    ACD/LogD (pH 7.4): 1.00
    ACD/BCF (pH 7.4): 3.39
    ACD/KOC (pH 7.4): 83.31
    Polar Surface Area: 90 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 243.7±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-011  (Modified Grain method)
    Subcooled liquid VP: 6.33E-009 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):  575.2
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.230E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -11.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9212
   Biowin2 (Non-Linear Model)     :   0.9773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3356  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0351
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1942
 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):  8.44E-007 Pa (6.33E-009 mm Hg)
  Log Koa (Koawin est  ): 12.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55 
       Octanol/air (Koa) model:  2.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.0978 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  931.8
      Log Koc:  2.969 

 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 = 0.476 (BCF = 2.991)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.077E+010  hours   (4.489E+008 days)
    Half-Life from Model Lake : 1.175E+011  hours   (4.897E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.000224        3.2          1000       
   Water     32.3            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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