ChemSpider 2D Image | N-Hydroxy-3-oxo-4,4-diphenylbutanamide | C16H15NO3

N-Hydroxy-3-oxo-4,4-diphenylbutanamide

  • Molecular FormulaC16H15NO3
  • Average mass269.295 Da
  • Monoisotopic mass269.105194 Da
  • ChemSpider ID2340113

More details:

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

Benzenebutanamide, N-hydroxy-β-oxo-γ-phenyl- [ACD/Index Name]
N-Hydroxy-3-oxo-4,4-diphenylbutanamid [German] [ACD/IUPAC Name]
N-Hydroxy-3-oxo-4,4-diphenylbutanamide [ACD/IUPAC Name]
N-Hydroxy-3-oxo-4,4-diphénylbutanamide [French] [ACD/IUPAC Name]
115722-28-6 [RN]
N,N-Diphenylcarbamoylacetohydroxamic acid
N-Hydroxy-β-oxo-γ-phenylbenzenebutanamide

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

Crl 40385 [DBID]
Crl-40385 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.595
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.86
ACD/KOC (pH 5.5): 191.92
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.60
ACD/KOC (pH 7.4): 187.33
Polar Surface Area: 66 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 219.7±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-012  (Modified Grain method)
    Subcooled liquid VP: 7.09E-010 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):  387.7
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2953.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.354E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -14.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9370
   Biowin2 (Non-Linear Model)     :   0.9482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5507  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3782  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1505
   Biowin6 (MITI Non-Linear Model):   0.0743
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1291
 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):  9.45E-008 Pa (7.09E-010 mm Hg)
  Log Koa (Koawin est  ): 16.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.7 
       Octanol/air (Koa) model:  5.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7323 E-12 cm3/molecule-sec
      Half-Life =     0.639 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5402
      Log Koc:  3.733 

 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 = 0.812 (BCF = 6.489)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.774E+012  hours   (4.073E+011 days)
    Half-Life from Model Lake : 1.066E+014  hours   (4.443E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       1.61e-006       15.3         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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