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ChemSpider 2D Image | N-[4'-(Hydroxyamino)-4-biphenylyl]acetamide | C14H14N2O2

N-[4'-(Hydroxyamino)-4-biphenylyl]acetamide

  • Molecular FormulaC14H14N2O2
  • Average mass242.273 Da
  • Monoisotopic mass242.105530 Da
  • ChemSpider ID46523

More details:

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

Acetamide, N-[4'-(hydroxyamino)[1,1'-biphenyl]-4-yl]- [ACD/Index Name]
N-[4'-(Hydroxyamino)-4-biphenylyl]acetamid [German] [ACD/IUPAC Name]
N-[4'-(Hydroxyamino)-4-biphenylyl]acetamide [ACD/IUPAC Name]
N-[4'-(Hydroxyamino)-4-biphénylyl]acétamide [French] [ACD/IUPAC Name]
N-[4'-(Hydroxyamino)biphenyl-4-yl]acetamide
4'-(p-(Hydroxylamino)phenyl)acetanilide
71609-23-9 [RN]
Acetamide, N-(4'-(hydroxyamino)(1,1'-biphenyl)-4-yl)-
Acetanilide, 4'-(p-(hydroxylamino)phenyl)-
N-hydroxy-N'-acetylbenzidine

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

CCRIS 4069 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.686
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.44
ACD/KOC (pH 5.5): 116.78
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.33
ACD/KOC (pH 7.4): 114.43
Polar Surface Area: 61 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 188.3±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-011  (Modified Grain method)
    Subcooled liquid VP: 8.81E-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):  617.3
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  209.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.094E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -13.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8424
   Biowin2 (Non-Linear Model)     :   0.9055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6096  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1841
   Biowin6 (MITI Non-Linear Model):   0.0690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5748
 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):  1.17E-007 Pa (8.81E-010 mm Hg)
  Log Koa (Koawin est  ): 15.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.5 
       Octanol/air (Koa) model:  1.42E+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 =  39.4471 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.254 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    :  4505
      Log Koc:  3.654 

 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 = 0.766 (BCF = 5.836)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.72E+012  hours   (1.133E+011 days)
    Half-Life from Model Lake : 2.968E+013  hours   (1.237E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       4.5e-006        6.51         1000       
   Water     24.9            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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