ChemSpider 2D Image | METHYL, N-OCTADECYL TEREPHATHALAMATE | C27H45NO3

METHYL, N-OCTADECYL TEREPHATHALAMATE

  • Molecular FormulaC27H45NO3
  • Average mass431.651 Da
  • Monoisotopic mass431.339935 Da
  • ChemSpider ID73797

More details:

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

230-836-3 [EINECS]
4-(Octadécylcarbamoyl)benzoate de méthyle [French] [ACD/IUPAC Name]
7333-86-0 [RN]
Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester [ACD/Index Name]
Methyl 4-(octadecylcarbamoyl)benzoate [ACD/IUPAC Name]
Methyl 4-[(octadecylamino)carbonyl]benzoate
METHYL, N-OCTADECYL TEREPHATHALAMATE
Methyl-4-(octadecylcarbamoyl)benzoat [German] [ACD/IUPAC Name]
117647-53-7 [RN]
89613-95-6 [RN]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 559.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.2±25.4 °C
Index of Refraction: 1.494
Molar Refractivity: 130.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 10.30
ACD/LogD (pH 5.5): 9.74
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4735813.00
ACD/LogD (pH 7.4): 9.74
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4735813.00
Polar Surface Area: 55 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 448.3±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) =  9.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-012  (Modified Grain method)
    Subcooled liquid VP: 1.25E-009 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):  1.868e-005
       log Kow used: 9.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3801e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.949E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.39  (KowWin est)
  Log Kaw used:  -6.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0348
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9284  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7721
   Biowin6 (MITI Non-Linear Model):   0.7715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0233
 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):  1.67E-007 Pa (1.25E-009 mm Hg)
  Log Koa (Koawin est  ): 16.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18 
       Octanol/air (Koa) model:  3.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3327 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.851 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.16E+006
      Log Koc:  6.064 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.279E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.195  days   
  Kb Half-Life at pH 7:     351.951  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.143E+005  hours   (1.31E+004 days)
    Half-Life from Model Lake : 3.429E+006  hours   (1.429E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0767          7.7          1000       
   Water     1.81            900          1000       
   Soil      31.5            1.8e+003     1000       
   Sediment  66.7            8.1e+003     0          
     Persistence Time: 3.33e+003 hr

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