ChemSpider 2D Image | Benzyl 11-[(3-hydroxypropyl){[(2-methyl-2-propanyl)oxy]carbonyl}amino]undecanoate | C26H43NO5

Benzyl 11-[(3-hydroxypropyl){[(2-methyl-2-propanyl)oxy]carbonyl}amino]undecanoate

  • Molecular FormulaC26H43NO5
  • Average mass449.623 Da
  • Monoisotopic mass449.314117 Da
  • ChemSpider ID8726889

More details:

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

11-[(3-Hydroxypropyl){[(2-méthyl-2-propanyl)oxy]carbonyl}amino]undécanoate de benzyle [French] [ACD/IUPAC Name]
Benzyl 11-[(3-hydroxypropyl){[(2-methyl-2-propanyl)oxy]carbonyl}amino]undecanoate [ACD/IUPAC Name]
Benzyl-11-[(3-hydroxypropyl){[(2-methyl-2-propanyl)oxy]carbonyl}amino]undecanoat [German] [ACD/IUPAC Name]
Undecanoic acid, 11-[[(1,1-dimethylethoxy)carbonyl](3-hydroxypropyl)amino]-, phenylmethyl ester [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 551.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 287.1±25.4 °C
Index of Refraction: 1.505
Molar Refractivity: 128.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 17355.37
ACD/KOC (pH 5.5): 37685.46
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 17355.37
ACD/KOC (pH 7.4): 37685.46
Polar Surface Area: 76 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 431.1±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) =  6.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-012  (Modified Grain method)
    Subcooled liquid VP: 2.26E-010 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):  0.001869
       log Kow used: 6.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.675E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.91  (KowWin est)
  Log Kaw used:  -11.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8901
   Biowin2 (Non-Linear Model)     :   0.9482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2689  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5325
   Biowin6 (MITI Non-Linear Model):   0.4828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6393
 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):  3.01E-008 Pa (2.26E-010 mm Hg)
  Log Koa (Koawin est  ): 18.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  99.6 
       Octanol/air (Koa) model:  6.89E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0080 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.623E+004
      Log Koc:  4.665 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.539E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.097  days   
  Kb Half-Life at pH 7:       2.302  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.473 (BCF = 297.3)
       log Kow used: 6.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.754E+010  hours   (7.306E+008 days)
    Half-Life from Model Lake : 1.913E+011  hours   (7.971E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.00115         5.83         1000       
   Water     1.83            900          1000       
   Soil      41.2            1.8e+003     1000       
   Sediment  57              8.1e+003     0          
     Persistence Time: 3.96e+003 hr

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