ChemSpider 2D Image | N-(4-Iodophenyl)-4-phenoxybutanamide | C16H16INO2

N-(4-Iodophenyl)-4-phenoxybutanamide

  • Molecular FormulaC16H16INO2
  • Average mass381.208 Da
  • Monoisotopic mass381.022552 Da
  • ChemSpider ID1711987

More details:

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

Butanamide, N-(4-iodophenyl)-4-phenoxy- [ACD/Index Name]
N-(4-Iodophenyl)-4-phenoxybutanamide [ACD/IUPAC Name]
N-(4-Iodophényl)-4-phénoxybutanamide [French] [ACD/IUPAC Name]
N-(4-Iodphenyl)-4-phenoxybutanamid [German] [ACD/IUPAC Name]
432542-02-4 [RN]
MFCD03405602
N-(4-Iodo-phenyl)-4-phenoxy-butyramide

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

ZINC02992186 [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: 524.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 270.7±25.9 °C
    Index of Refraction: 1.643
    Molar Refractivity: 88.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.96
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 702.82
    ACD/KOC (pH 5.5): 3796.40
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 702.82
    ACD/KOC (pH 7.4): 3796.40
    Polar Surface Area: 38 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 246.0±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-009  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  0.5848
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.467E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -9.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2776
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2215  (months      )
   Biowin4 (Primary Survey Model) :   3.4581  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2619
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1165
 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):  1.63E-005 Pa (1.22E-007 mm Hg)
  Log Koa (Koawin est  ): 13.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.2240 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.777 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.903 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3712
      Log Koc:  3.570 

 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 = 2.758 (BCF = 572.4)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.049E+008  hours   (4.37E+006 days)
    Half-Life from Model Lake : 1.144E+009  hours   (4.767E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.00051         5.55         1000       
   Water     7.71            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  7.44            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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