ChemSpider 2D Image | 4-Acetamido-N-(4-chlorophenyl)butanamide | C12H15ClN2O2

4-Acetamido-N-(4-chlorophenyl)butanamide

  • Molecular FormulaC12H15ClN2O2
  • Average mass254.713 Da
  • Monoisotopic mass254.082199 Da
  • ChemSpider ID166002

More details:

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

4-Acetamido-N-(4-chlorophenyl)butanamide [ACD/IUPAC Name]
4-Acétamido-N-(4-chlorophényl)butanamide [French] [ACD/IUPAC Name]
4-Acetamido-N-(4-chlorphenyl)butanamid [German] [ACD/IUPAC Name]
Butanamide, 4-(acetylamino)-N-(4-chlorophenyl)- [ACD/Index Name]
4-(acetylamino)-n-(4-chlorophenyl)butanamide
50841-32-2 [RN]

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

Made 2014 [DBID]
Made-2014 [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: 534.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.1±25.9 °C
Index of Refraction: 1.568
Molar Refractivity: 67.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 9.99
ACD/KOC (pH 5.5): 180.81
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.99
ACD/KOC (pH 7.4): 180.81
Polar Surface Area: 58 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 206.4±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-009  (Modified Grain method)
    Subcooled liquid VP: 1.82E-007 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):  2113
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5459.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.441E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -9.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8642
   Biowin2 (Non-Linear Model)     :   0.9404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3213  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3953
   Biowin6 (MITI Non-Linear Model):   0.1844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0853
 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):  2.43E-005 Pa (1.82E-007 mm Hg)
  Log Koa (Koawin est  ): 10.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  0.0223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.817 
       Mackay model           :  0.908 
       Octanol/air (Koa) model:  0.641 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2794 E-12 cm3/molecule-sec
      Half-Life =     0.555 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  247.6
      Log Koc:  2.394 

 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 = 0.222 (BCF = 1.668)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.193E+008  hours   (9.14E+006 days)
    Half-Life from Model Lake : 2.393E+009  hours   (9.97E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000389        13.3         1000       
   Water     38.1            900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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