ChemSpider 2D Image | 4'-Chloropivaloanilide | C11H14ClNO

4'-Chloropivaloanilide

  • Molecular FormulaC11H14ClNO
  • Average mass211.688 Da
  • Monoisotopic mass211.076385 Da
  • ChemSpider ID158733

More details:






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

4'-CHLORO-2,2-DIMETHYLPROPIONANILIDE
4'-Chloropivaloanilide
65854-91-3 [RN]
MFCD00095895 [MDL number]
N-(4-Chlorophenyl)-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
N-(4-chlorophenyl)pivalamide
N-(4-Chlorphenyl)-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
N-Pivaloyl-p-chloroaniline
Pivalamide, N-(4-chlorophenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00401779 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 352.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 166.7±23.2 °C
Index of Refraction: 1.557
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.55
ACD/KOC (pH 5.5): 1144.07
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.55
ACD/KOC (pH 7.4): 1144.07
Polar Surface Area: 29 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 184.0±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000148 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):  84.67
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.099E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -6.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4906
   Biowin2 (Non-Linear Model)     :   0.2602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2584  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3169
   Biowin6 (MITI Non-Linear Model):   0.1212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0887
 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):  0.0197 Pa (0.000148 mm Hg)
  Log Koa (Koawin est  ): 9.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000152 
       Octanol/air (Koa) model:  0.000723 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00546 
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.0547 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2165 E-12 cm3/molecule-sec
      Half-Life =     2.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  271.9
      Log Koc:  2.434 

 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 = 1.692 (BCF = 49.2)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.961E+004  hours   (3317 days)
    Half-Life from Model Lake : 8.686E+005  hours   (3.619E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.0759          49.2         1000       
   Water     12.8            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.375           8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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