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Search term: MF = 'C_{14}H_{11}Cl_{2}NO_{2}'

ChemSpider 2D Image | N-(2,4-Dichlorophenyl)-2-(4-hydroxyphenyl)acetamide | C14H11Cl2NO2

N-(2,4-Dichlorophenyl)-2-(4-hydroxyphenyl)acetamide

  • Molecular FormulaC14H11Cl2NO2
  • Average mass296.149 Da
  • Monoisotopic mass295.016693 Da
  • ChemSpider ID2044643

More details:






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

Benzeneacetamide, N-(2,4-dichlorophenyl)-4-hydroxy- [ACD/Index Name]
N-(2,4-Dichlorophenyl)-2-(4-hydroxyphenyl)acetamide [ACD/IUPAC Name]
N-(2,4-Dichlorophényl)-2-(4-hydroxyphényl)acétamide [French] [ACD/IUPAC Name]
N-(2,4-Dichlorphenyl)-2-(4-hydroxyphenyl)acetamid [German] [ACD/IUPAC Name]
439095-30-4 [RN]
dichlorophenylhydroxyphenylacetamide
MFCD03425774 [MDL number]
N-(2,4-Dichlorophenyl)-2-(4-hydroxyphenyl)-acetamide

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

ZINC00169260 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 526.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 272.3±30.1 °C
Index of Refraction: 1.669
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 326.59
ACD/KOC (pH 5.5): 2193.40
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 325.18
ACD/KOC (pH 7.4): 2183.93
Polar Surface Area: 49 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 205.5±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-010  (Modified Grain method)
    Subcooled liquid VP: 3.79E-008 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):  121.4
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.987E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -11.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6223
   Biowin2 (Non-Linear Model)     :   0.2591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0588  (months      )
   Biowin4 (Primary Survey Model) :   3.2664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0361
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2454
 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):  5.05E-006 Pa (3.79E-008 mm Hg)
  Log Koa (Koawin est  ): 14.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.5022 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6964
      Log Koc:  3.843 

 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 = 1.651 (BCF = 44.74)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.535E+010  hours   (1.473E+009 days)
    Half-Life from Model Lake : 3.857E+011  hours   (1.607E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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        6.04         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.296           1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

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