ChemSpider 2D Image | p-toluamide | C8H9NO

p-toluamide

  • Molecular FormulaC8H9NO
  • Average mass135.163 Da
  • Monoisotopic mass135.068420 Da
  • ChemSpider ID62485

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

4-Methylbenzamid [German] [ACD/IUPAC Name]
4-Methylbenzamide [ACD/IUPAC Name]
4-Méthylbenzamide [French] [ACD/IUPAC Name]
4-Methylbenzolcarboxamid
4-methylphenylformamide
619-55-6 [RN]
Benzamide, 4-methyl- [ACD/Index Name]
p-Methylbenzamide
p-toluamide
210-600-6 [EINECS]
More...

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

260797_ALDRICH [DBID]
NSC 2163 [DBID]
NSC2163 [DBID]
ZINC00080859 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 270.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 117.3±21.5 °C
Index of Refraction: 1.556
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.14
ACD/KOC (pH 5.5): 79.02
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.14
ACD/KOC (pH 7.4): 79.02
Polar Surface Area: 43 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 124.4±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) =  1.29
    Log Kow (Exper. database match) =  1.18
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-005  (Modified Grain method)
    MP  (exp database):  161-163 deg C
    Subcooled liquid VP: 0.00147 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):  8613
       log Kow used: 1.18 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6403.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.222E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (exp database)
  Log Kaw used:  -7.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9480
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7714  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7896  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5110
   Biowin6 (MITI Non-Linear Model):   0.5738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4853
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.196 Pa (0.00147 mm Hg)
  Log Koa (Koawin est  ): 8.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-005 
       Octanol/air (Koa) model:  3.72E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000553 
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.00297 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7762 E-12 cm3/molecule-sec
      Half-Life =     1.578 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.51
      Log Koc:  1.922 

 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 = 0.209 (BCF = 1.617)
       log Kow used: 1.18 (expkow database)

 Volatilization from Water:
    Henry LC:  2.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.79E+005  hours   (1.162E+004 days)
    Half-Life from Model Lake : 3.043E+006  hours   (1.268E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0529          37.9         1000       
   Water     33.1            360          1000       
   Soil      66.8            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 615 hr




                    

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