ChemSpider 2D Image | N'-[3-(4-Methoxyphenyl)acryloyl]-2-methyl-3-furohydrazide | C16H16N2O4

N'-[3-(4-Methoxyphenyl)acryloyl]-2-methyl-3-furohydrazide

  • Molecular FormulaC16H16N2O4
  • Average mass300.309 Da
  • Monoisotopic mass300.110992 Da
  • ChemSpider ID606381

More details:

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

3-Furancarboxylic acid, 2-methyl-, 2-[3-(4-methoxyphenyl)-1-oxo-2-propen-1-yl]hydrazide [ACD/Index Name]
N'-[3-(4-Methoxyphenyl)acryloyl]-2-methyl-3-furohydrazid [German] [ACD/IUPAC Name]
N'-[3-(4-Methoxyphenyl)acryloyl]-2-methyl-3-furohydrazide [ACD/IUPAC Name]
N'-[3-(4-Méthoxyphényl)acryloyl]-2-méthyl-3-furohydrazide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 573.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 300.8±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 82.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.55
ACD/KOC (pH 5.5): 212.80
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.53
ACD/KOC (pH 7.4): 212.54
Polar Surface Area: 81 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 244.2±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-011  (Modified Grain method)
    Subcooled liquid VP: 5.27E-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):  133
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -11.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7912
   Biowin2 (Non-Linear Model)     :   0.8277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4025  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4230  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2555
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1569
 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):  7.03E-007 Pa (5.27E-009 mm Hg)
  Log Koa (Koawin est  ): 13.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27 
       Octanol/air (Koa) model:  16.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.1807 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  99.8407 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.321 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.286 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4013
      Log Koc:  3.603 

 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 = 1.070 (BCF = 11.76)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.388E+010  hours   (5.783E+008 days)
    Half-Life from Model Lake : 1.514E+011  hours   (6.309E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.00016         2.4          1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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