ChemSpider 2D Image | N-(4-{[2-(2-Furoyl)hydrazino]carbonyl}phenyl)pentanamide | C17H19N3O4

N-(4-{[2-(2-Furoyl)hydrazino]carbonyl}phenyl)pentanamide

  • Molecular FormulaC17H19N3O4
  • Average mass329.350 Da
  • Monoisotopic mass329.137543 Da
  • ChemSpider ID1672322

More details:

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

2-Furancarboxylic acid, 2-[4-[(1-oxopentyl)amino]benzoyl]hydrazide [ACD/Index Name]
N-(4-{[2-(2-Furoyl)hydrazino]carbonyl}phenyl)pentanamid [German] [ACD/IUPAC Name]
N-(4-{[2-(2-Furoyl)hydrazino]carbonyl}phenyl)pentanamide [ACD/IUPAC Name]
N-(4-{[2-(2-Furoyl)hydrazino]carbonyl}phényl)pentanamide [French] [ACD/IUPAC Name]
MFCD05055003
N-(4-{[2-(furan-2-ylcarbonyl)hydrazinyl]carbonyl}phenyl)pentanamide
N-[4-[(furan-2-carbonylamino)carbamoyl]phenyl]pentanamide
N-{4-[N-(2-furylcarbonylamino)carbamoyl]phenyl}pentanamide
N-{4-[N`-(FURAN-2-CARBONYL)HYDRAZINECARBONYL]PHENYL}PENTANAMIDE
Pentanoic acid {4-[N'-(furan-2-carbonyl)-hydrazinocarbonyl]-phenyl}-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000582755 [DBID]
SMR000201459 [DBID]
ZINC02883066 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 638.7±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 340.1±30.4 °C
Index of Refraction: 1.590
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.92
ACD/KOC (pH 5.5): 138.97
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.91
ACD/KOC (pH 7.4): 138.77
Polar Surface Area: 100 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 263.4±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-014  (Modified Grain method)
    Subcooled liquid VP: 2.15E-011 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):  189.1
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8807.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.034E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -14.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9093
   Biowin2 (Non-Linear Model)     :   0.9462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7155  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8471  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3079
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7191
 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):  2.87E-009 Pa (2.15E-011 mm Hg)
  Log Koa (Koawin est  ): 16.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+003 
       Octanol/air (Koa) model:  1.98E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.8963 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  632.8
      Log Koc:  2.801 

 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 = 0.778 (BCF = 5.997)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.216E+013  hours   (1.757E+012 days)
    Half-Life from Model Lake :   4.6E+014  hours   (1.917E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.93e-005       3.9          1000       
   Water     24.5            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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