ChemSpider 2D Image | MFCD00403504 | C18H27NO3

MFCD00403504

  • Molecular FormulaC18H27NO3
  • Average mass305.412 Da
  • Monoisotopic mass305.199097 Da
  • ChemSpider ID1367369

More details:

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

4-(Decanoylamino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1-oxodecyl)amino]-, methyl ester [ACD/Index Name]
Methyl 4-(decanoylamino)benzoate [ACD/IUPAC Name]
Methyl-4-(decanoylamino)benzoat [German] [ACD/IUPAC Name]
MFCD00403504
300730-19-2 [RN]
4-Decanoylamino-benzoic acid methyl ester
AC1LWA8M
AGN-PC-0K8L8X
AKOS001706175
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0685/0031939 [DBID]
AN-652/11992755 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 468.1±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 236.9±24.0 °C
    Index of Refraction: 1.523
    Molar Refractivity: 89.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.04
    ACD/LogD (pH 5.5): 5.77
    ACD/BCF (pH 5.5): 14351.13
    ACD/KOC (pH 5.5): 32891.75
    ACD/LogD (pH 7.4): 5.77
    ACD/BCF (pH 7.4): 14351.13
    ACD/KOC (pH 7.4): 32891.75
    Polar Surface Area: 55 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 292.5±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-008  (Modified Grain method)
    Subcooled liquid VP: 5.46E-007 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):  0.3683
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.408E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -7.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0949
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9086  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1105  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7029
   Biowin6 (MITI Non-Linear Model):   0.7303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2106
 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):  7.28E-005 Pa (5.46E-007 mm Hg)
  Log Koa (Koawin est  ): 13.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0412 
       Octanol/air (Koa) model:  2.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.598 
       Mackay model           :  0.767 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9301 E-12 cm3/molecule-sec
      Half-Life =     0.597 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2505
      Log Koc:  3.399 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.349 (BCF = 223.6)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.665E+006  hours   (1.11E+005 days)
    Half-Life from Model Lake : 2.907E+007  hours   (1.211E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.0155          14.3         1000       
   Water     11.1            360          1000       
   Soil      66.9            720          1000       
   Sediment  22              3.24e+003    0          
     Persistence Time: 971 hr

    Click to predict properties on the Chemicalize site


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