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Search term: MF = 'C_{27}H_{47}NO_{3}'
ChemSpider 2D Image | Octadecyl tyrosinate | C27H47NO3

Octadecyl tyrosinate

  • Molecular FormulaC27H47NO3
  • Average mass433.667 Da
  • Monoisotopic mass433.355591 Da
  • ChemSpider ID315263

More details:

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

Octadecyl tyrosinate [ACD/IUPAC Name]
Octadecyltyrosinat [German] [ACD/IUPAC Name]
Tyrosinate d'octadécyle [French] [ACD/IUPAC Name]
Tyrosine, octadecyl ester [ACD/Index Name]
Stearyl tyrosine

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

NSC608334 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 546.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 284.2±25.9 °C
Index of Refraction: 1.505
Molar Refractivity: 131.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 9.56
ACD/LogD (pH 5.5): 7.20
ACD/BCF (pH 5.5): 64513.61
ACD/KOC (pH 5.5): 29377.01
ACD/LogD (pH 7.4): 8.75
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1032440.44
Polar Surface Area: 73 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 441.8±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) =  8.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-011  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  0.001848
       log Kow used: 8.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.551E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.90  (KowWin est)
  Log Kaw used:  -7.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1480
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6302
   Biowin6 (MITI Non-Linear Model):   0.5580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6411
 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):  1.84E-007 Pa (1.38E-009 mm Hg)
  Log Koa (Koawin est  ): 16.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.3 
       Octanol/air (Koa) model:  9.62E+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 =  94.1214 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.719E+007
      Log Koc:  7.235 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.652E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.329  years  
  Kb Half-Life at pH 7:      13.292  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.712 (BCF = 5.158)
       log Kow used: 8.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.458E+006  hours   (1.024E+005 days)
    Half-Life from Model Lake : 2.682E+007  hours   (1.117E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0346          2.73         1000       
   Water     1.86            900          1000       
   Soil      29.8            1.8e+003     1000       
   Sediment  68.3            8.1e+003     0          
     Persistence Time: 3.21e+003 hr

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