ChemSpider 2D Image | Propyl 4-(dodecanoylamino)benzoate | C22H35NO3

Propyl 4-(dodecanoylamino)benzoate

  • Molecular FormulaC22H35NO3
  • Average mass361.518 Da
  • Monoisotopic mass361.261688 Da
  • ChemSpider ID3648214

More details:

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

4-(Dodecanoylamino)benzoate de propyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1-oxododecyl)amino]-, propyl ester [ACD/Index Name]
Propyl 4-(dodecanoylamino)benzoate [ACD/IUPAC Name]
Propyl-4-(dodecanoylamino)benzoat [German] [ACD/IUPAC Name]
4-Dodecanoylamino-benzoic acid propyl ester
540529-68-8 [RN]
MFCD01920026
PROPYL 4-DODECANAMIDOBENZOATE

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 514.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 264.7±25.4 °C
    Index of Refraction: 1.514
    Molar Refractivity: 107.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 1
    ACD/LogP: 8.17
    ACD/LogD (pH 5.5): 7.75
    ACD/BCF (pH 5.5): 454734.34
    ACD/KOC (pH 5.5): 390296.72
    ACD/LogD (pH 7.4): 7.75
    ACD/BCF (pH 7.4): 454734.34
    ACD/KOC (pH 7.4): 390296.72
    Polar Surface Area: 55 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 358.5±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) =  7.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-010  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  0.003576
       log Kow used: 7.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.427E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.22  (KowWin est)
  Log Kaw used:  -7.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0682
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7846  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0296  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7336
   Biowin6 (MITI Non-Linear Model):   0.7492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1067
 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):  5.03E-006 Pa (3.77E-008 mm Hg)
  Log Koa (Koawin est  ): 14.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.597 
       Octanol/air (Koa) model:  83.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7175 E-12 cm3/molecule-sec
      Half-Life =     0.451 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.412 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.899E+004
      Log Koc:  4.462 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.004 (BCF = 1009)
       log Kow used: 7.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.355E+005  hours   (3.898E+004 days)
    Half-Life from Model Lake : 1.021E+007  hours   (4.252E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.142           10.8         1000       
   Water     3.6             360          1000       
   Soil      36.2            720          1000       
   Sediment  60.1            3.24e+003    0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement