ChemSpider 2D Image | N-(4-{(E)-[(5-Iodo-2-furyl)methylene]amino}phenyl)butanamide | C15H15IN2O2

N-(4-{(E)-[(5-Iodo-2-furyl)methylene]amino}phenyl)butanamide

  • Molecular FormulaC15H15IN2O2
  • Average mass382.196 Da
  • Monoisotopic mass382.017822 Da
  • ChemSpider ID1032608

  • Double-bond stereo - Double-bond stereo

More details:

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

Butanamide, N-[4-[[(1E)-(5-iodo-2-furanyl)methylene]amino]phenyl]- [ACD/Index Name]
N-(4-{(E)-[(5-Iod-2-furyl)methylen]amino}phenyl)butanamid [German] [ACD/IUPAC Name]
N-(4-{(E)-[(5-Iodo-2-furyl)methylene]amino}phenyl)butanamide [ACD/IUPAC Name]
N-(4-{(E)-[(5-Iodo-2-furyl)méthylène]amino}phényl)butanamide [French] [ACD/IUPAC Name]
N-(4-{[(1E)-(5-iodo-2-furyl)methylene]amino}phenyl)butanamide
N-{4-[(5-Iodo-furan-2-ylmethylene)-amino]-phenyl}-butyramide
N-{4-[(E)-[(5-IODOFURAN-2-YL)METHYLIDENE]AMINO]PHENYL}BUTANAMIDE

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

AN-648/40682452 [DBID]
ZINC01005374 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 534.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.7±28.7 °C
Index of Refraction: 1.626
Molar Refractivity: 87.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 582.06
ACD/KOC (pH 5.5): 3314.42
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 583.72
ACD/KOC (pH 7.4): 3323.90
Polar Surface Area: 55 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 247.0±7.0 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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-009  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  2.125
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.277E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -8.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0171
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2554  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5435
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2989
 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):  2.03E-005 Pa (1.52E-007 mm Hg)
  Log Koa (Koawin est  ): 12.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  0.883 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.842 
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3655 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.451 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.501E+004
      Log Koc:  4.176 

 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 = 2.247 (BCF = 176.6)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.488E+007  hours   (1.037E+006 days)
    Half-Life from Model Lake : 2.715E+008  hours   (1.131E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.00287         4.9          1000       
   Water     11.2            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.78            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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