ChemSpider 2D Image | Pivalanilide | C11H15NO

Pivalanilide

  • Molecular FormulaC11H15NO
  • Average mass177.243 Da
  • Monoisotopic mass177.115356 Da
  • ChemSpider ID73170

More details:

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

2,2-Dimethyl-N-phenylpropanamid [German] [ACD/IUPAC Name]
2,2-dimethyl-N-phenyl-propanamide
2,2-Dimethyl-N-phenylpropanamide [ACD/IUPAC Name]
2,2-Diméthyl-N-phénylpropanamide [French] [ACD/IUPAC Name]
2,2-Dimethyl-N-phenylpropionamide
229-585-2 [EINECS]
6625-74-7 [RN]
N-Pivaloylaniline
Pivalanilide
Propanamide, 2,2-dimethyl-N-phenyl- [ACD/Index Name]
More...

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

AB-601/30966031 [DBID]
AI3-22924 [DBID]
AIDS167160 [DBID]
AIDS-167160 [DBID]
CCRIS 4693 [DBID]
NSC58513 [DBID]
NSC9043 [DBID]
ZINC00343127 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1507 (estimated with error: 83) NIST Spectra mainlib_135682, replib_54336, replib_164472
      1465 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 180 C; CAS no: 6625747; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Krawczyk, W.; Piotrowski, G.T., Relationships Between Structure and Retention Index for N-Substituted Amides of Aliphatic Acids on a Non-Polar Column, J. Chromatogr., 463, 1989, 297-304.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 323.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 190.9±4.2 °C
Index of Refraction: 1.545
Molar Refractivity: 54.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.59
ACD/KOC (pH 5.5): 484.33
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.59
ACD/KOC (pH 7.4): 484.33
Polar Surface Area: 29 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 172.1±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) =  2.46
    Log Kow (Exper. database match) =  1.99
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00043 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):  1134
       log Kow used: 1.99 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  588.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.483E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (exp database)
  Log Kaw used:  -6.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8175
   Biowin2 (Non-Linear Model)     :   0.9630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5632  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4214
   Biowin6 (MITI Non-Linear Model):   0.3436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5637
 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):  0.0573 Pa (0.00043 mm Hg)
  Log Koa (Koawin est  ): 8.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23E-005 
       Octanol/air (Koa) model:  4.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00189 
       Mackay model           :  0.00417 
       Octanol/air (Koa) model:  0.00325 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0077 E-12 cm3/molecule-sec
      Half-Life =     0.764 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.9
      Log Koc:  2.225 

 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 = 0.832 (BCF = 6.797)
       log Kow used: 1.99 (expkow database)

 Volatilization from Water:
    Henry LC:  1.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.413E+004  hours   (2256 days)
    Half-Life from Model Lake : 5.906E+005  hours   (2.461E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.12            18.3         1000       
   Water     24.3            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  0.0926          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

Click to predict properties on the Chemicalize site


Advertisement