ChemSpider 2D Image | N'-[3-(5-Methyl-2-furyl)propanoyl]benzohydrazide | C15H16N2O3

N'-[3-(5-Methyl-2-furyl)propanoyl]benzohydrazide

  • Molecular FormulaC15H16N2O3
  • Average mass272.299 Da
  • Monoisotopic mass272.116089 Da
  • ChemSpider ID615376

More details:

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

2-Furanpropanoic acid, 5-methyl-, 2-benzoylhydrazide [ACD/Index Name]
N'-[3-(5-Methyl-2-furyl)propanoyl]benzohydrazid [German] [ACD/IUPAC Name]
N'-[3-(5-Methyl-2-furyl)propanoyl]benzohydrazide [ACD/IUPAC Name]
N'-[3-(5-Méthyl-2-furyl)propanoyl]benzohydrazide [French] [ACD/IUPAC Name]
3-(5-methyl(2-furyl))-N-(phenylcarbonylamino)propanamide
Benzoic acid N'-[3-(5-methyl-furan-2-yl)-propionyl]-hydrazide
N'-[3-(5-methylfuran-2-yl)propanoyl]benzohydrazide

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

ZINC00091298 [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: 512.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.5±27.9 °C
Index of Refraction: 1.565
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.95
ACD/KOC (pH 5.5): 241.25
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.94
ACD/KOC (pH 7.4): 241.12
Polar Surface Area: 71 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 228.5±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-010  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  148.2
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8298.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.262E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -9.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8553
   Biowin2 (Non-Linear Model)     :   0.8904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4697  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3782
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0813
 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):  3.45E-006 Pa (2.59E-008 mm Hg)
  Log Koa (Koawin est  ): 12.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  0.288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.2293 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.878 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5523
      Log Koc:  3.742 

 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 = 1.173 (BCF = 14.91)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.722E+008  hours   (7.176E+006 days)
    Half-Life from Model Lake : 1.879E+009  hours   (7.828E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.00225         1.76         1000       
   Water     16.9            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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