ChemSpider 2D Image | 3'-Acetyl-2'-hydroxy-4-(4-phenylbutoxy)benzanilide | C25H25NO4

3'-Acetyl-2'-hydroxy-4-(4-phenylbutoxy)benzanilide

  • Molecular FormulaC25H25NO4
  • Average mass403.470 Da
  • Monoisotopic mass403.178345 Da
  • ChemSpider ID54823

More details:

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

136450-06-1 [RN]
1VR BQ CMVR DO4R [WLN]
3'-[4-(4-Phenylbutoxy)benzoylamino]-2'-hydroxyacetophenone
3'-Acetyl-2'-hydroxy-4-(4-phenylbutoxy)benzanilide
Benzamide, N-(3-acetyl-2-hydroxyphenyl)-4-(4-phenylbutoxy)- [ACD/Index Name]
N-(3-Acetyl-2-hydroxyphenyl)-4-(4-phenylbutoxy)benzamid [German] [ACD/IUPAC Name]
N-(3-Acetyl-2-hydroxyphenyl)-4-(4-phenylbutoxy)benzamide [ACD/IUPAC Name]
N-(3-Acétyl-2-hydroxyphényl)-4-(4-phénylbutoxy)benzamide [French] [ACD/IUPAC Name]
N-(3-Acetyl-2-hydroxyphenyl)-4-(4-phenylbutoxy)benzolcarboxamid
[136450-06-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

66NXWRAG2B [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: 528.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 273.2±30.1 °C
    Index of Refraction: 1.627
    Molar Refractivity: 117.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.62
    ACD/LogD (pH 5.5): 5.43
    ACD/BCF (pH 5.5): 7830.62
    ACD/KOC (pH 5.5): 21318.13
    ACD/LogD (pH 7.4): 5.42
    ACD/BCF (pH 7.4): 7727.31
    ACD/KOC (pH 7.4): 21036.86
    Polar Surface Area: 76 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 332.5±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-014  (Modified Grain method)
    Subcooled liquid VP: 5.15E-012 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):  0.01368
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.356E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -12.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2029
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1763  (months      )
   Biowin4 (Primary Survey Model) :   3.5020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2072
   Biowin6 (MITI Non-Linear Model):   0.0489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9153
 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):  6.87E-010 Pa (5.15E-012 mm Hg)
  Log Koa (Koawin est  ): 19.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.37E+003 
       Octanol/air (Koa) model:  3.2E+006 
   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 =  54.1733 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.369 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    :  3.073E+004
      Log Koc:  4.488 

 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 = 3.264 (BCF = 1838)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.608E+011  hours   (1.503E+010 days)
    Half-Life from Model Lake : 3.935E+012  hours   (1.64E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.00232         4.74         1000       
   Water     1.94            1.44e+003    1000       
   Soil      46.6            2.88e+003    1000       
   Sediment  51.4            1.3e+004     0          
     Persistence Time: 5.48e+003 hr

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