ChemSpider 2D Image | 3-(Dodecanoylamino)-4-methylbenzoic acid | C20H31NO3

3-(Dodecanoylamino)-4-methylbenzoic acid

  • Molecular FormulaC20H31NO3
  • Average mass333.465 Da
  • Monoisotopic mass333.230408 Da
  • ChemSpider ID4290091

More details:

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

3-(Dodecanoylamino)-4-methylbenzoesäure [German] [ACD/IUPAC Name]
3-(Dodecanoylamino)-4-methylbenzoic acid [ACD/IUPAC Name]
Acide 3-(dodecanoylamino)-4-méthylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-methyl-3-[(1-oxododecyl)amino]- [ACD/Index Name]
3-dodecanamido-4-methylbenzoic acid
3-Dodecanoylamino-4-methyl-benzoic acid
79592-79-3 [RN]
AC1NOLHG
AGN-PC-0LMW1V
AKOS001677988
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/12943146 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 515.6±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 265.6±26.8 °C
    Index of Refraction: 1.536
    Molar Refractivity: 98.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 7.09
    ACD/LogD (pH 5.5): 5.31
    ACD/BCF (pH 5.5): 3198.78
    ACD/KOC (pH 5.5): 4965.01
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 82.13
    ACD/KOC (pH 7.4): 127.47
    Polar Surface Area: 66 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 316.4±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-011  (Modified Grain method)
    Subcooled liquid VP: 1.08E-008 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):  0.07469
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.217E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -10.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1389
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7194  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7803  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7843
   Biowin6 (MITI Non-Linear Model):   0.7706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2617
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 15.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  1.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3579 E-12 cm3/molecule-sec
      Half-Life =     0.501 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2633
      Log Koc:  3.421 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.589E+008  hours   (1.912E+007 days)
    Half-Life from Model Lake : 5.006E+009  hours   (2.086E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.00117         12           1000       
   Water     3.69            900          1000       
   Soil      50.7            1.8e+003     1000       
   Sediment  45.6            8.1e+003     0          
     Persistence Time: 3.23e+003 hr

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