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Search term: MF = 'C_{14}H_{11}Cl_{2}NO'
ChemSpider 2D Image | 3',4'-DICHLOROPHENYLACETANILIDE | C14H11Cl2NO

3',4'-DICHLOROPHENYLACETANILIDE

  • Molecular FormulaC14H11Cl2NO
  • Average mass280.149 Da
  • Monoisotopic mass279.021759 Da
  • ChemSpider ID124718

More details:

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

27816-82-6 [RN]
3',4'-DICHLOROPHENYLACETANILIDE
Benzeneacetamide, N-(3,4-dichlorophenyl)- [ACD/Index Name]
N-(3,4-Dichlorophenyl)-2-phenylacetamide [ACD/IUPAC Name]
N-(3,4-Dichlorophényl)-2-phénylacétamide [French] [ACD/IUPAC Name]
N-(3,4-Dichlorphenyl)-2-phenylacetamid [German] [ACD/IUPAC Name]
3,4-DICHLOROPHENYLACETANILIDE
AC1L3IYK
AGN-PC-0JMRYL
Benzeneacetamide,N-(3,4-dichlorophenyl)-
More...

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

AK-968/41115406 [DBID]
NSC204444 [DBID]
TimTec1_000531 [DBID]
ZINC00064839 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 469.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.8±28.7 °C
Index of Refraction: 1.642
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1735.74
ACD/KOC (pH 5.5): 7251.38
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1735.74
ACD/KOC (pH 7.4): 7251.38
Polar Surface Area: 29 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 207.1±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) =  4.10
    Log Kow (Exper. database match) =  4.47
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-008  (Modified Grain method)
    Subcooled liquid VP: 1.77E-006 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):  2.435
       log Kow used: 4.47 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3417 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.675E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (exp database)
  Log Kaw used:  -7.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6422
   Biowin2 (Non-Linear Model)     :   0.5167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0598  (months      )
   Biowin4 (Primary Survey Model) :   3.2547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0277
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2034
 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):  0.000236 Pa (1.77E-006 mm Hg)
  Log Koa (Koawin est  ): 12.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  0.647 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.315 
       Mackay model           :  0.504 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0958 E-12 cm3/molecule-sec
      Half-Life =     1.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.409 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4300
      Log Koc:  3.633 

 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 = 2.742 (BCF = 552)
       log Kow used: 4.47 (expkow database)

 Volatilization from Water:
    Henry LC:  2.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.577E+006  hours   (1.49E+005 days)
    Half-Life from Model Lake : 3.902E+007  hours   (1.626E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.00193         31.7         1000       
   Water     7.75            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  7.14            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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