ChemSpider 2D Image | MFCD00087882 | C26H45NO3

MFCD00087882

  • Molecular FormulaC26H45NO3
  • Average mass419.640 Da
  • Monoisotopic mass419.339935 Da
  • ChemSpider ID4289781

More details:

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

3-[3-Amino-4-(hexadécyloxy)phényl]propanoate de méthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 3-amino-4-(hexadecyloxy)-, methyl ester [ACD/Index Name]
Methyl 3-[3-amino-4-(hexadecyloxy)phenyl]propanoate [ACD/IUPAC Name]
METHYL 3-AMINO-4-(HEXADECYLOXY)HYDROCINNAMATE
Methyl-3-[3-amino-4-(hexadecyloxy)phenyl]propanoat [German] [ACD/IUPAC Name]
MFCD00087882

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

Density: 1.0±0.1 g/cm3
Boiling Point: 527.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 108.6±22.3 °C
Index of Refraction: 1.500
Molar Refractivity: 127.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 9.10
ACD/LogD (pH 5.5): 9.17
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2160309.75
ACD/LogD (pH 7.4): 9.23
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2507538.75
Polar Surface Area: 62 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 432.6±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) =  9.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-010  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  3.894e-005
       log Kow used: 9.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.322e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-008  atm-m3/mole
   Group Method:   1.94E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.147E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.10  (KowWin est)
  Log Kaw used:  -5.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7832
   Biowin2 (Non-Linear Model)     :   0.9800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4424  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6054
   Biowin6 (MITI Non-Linear Model):   0.5249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4390
 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):  3.8E-006 Pa (2.85E-008 mm Hg)
  Log Koa (Koawin est  ): 15.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.789 
       Octanol/air (Koa) model:  275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.0239 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.94E+005
      Log Koc:  5.694 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.515E-002  L/mol-sec
  Kb Half-Life at pH 8:      94.207  days   
  Kb Half-Life at pH 7:       2.579  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6184  hours   (257.7 days)
    Half-Life from Model Lake : 6.764E+004  hours   (2818 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       0.016           1.11         1000       
   Water     1.89            900          1000       
   Soil      28.7            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.14e+003 hr

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