ChemSpider 2D Image | tert-Butyl 10-undecenoate | C15H28O2

tert-Butyl 10-undecenoate

  • Molecular FormulaC15H28O2
  • Average mass240.382 Da
  • Monoisotopic mass240.208923 Da
  • ChemSpider ID474647

More details:






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

10-Undécénoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
10-Undecenoic acid, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 10-undecenoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-10-undecenoat [German] [ACD/IUPAC Name]
tert-Butyl 10-undecenoate
Undec-10-enoic acid, t-butyl ester
10-undecenoic acid,1,1-dimethylethyl ester
10-Undecenoicacid,1,1-dimethylethylester
93757-41-6 [RN]
C=CCCCCCCCCC(OC(C)(C)C)=O
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 292.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 123.2±12.3 °C
Index of Refraction: 1.444
Molar Refractivity: 73.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9760.73
ACD/KOC (pH 5.5): 24960.95
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9760.73
ACD/KOC (pH 7.4): 24960.95
Polar Surface Area: 26 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 274.8±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00417  (Modified Grain method)
    Subcooled liquid VP: 0.00561 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):  0.1936
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-003  atm-m3/mole
   Group Method:   2.39E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.813E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -0.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6234
   Biowin2 (Non-Linear Model)     :   0.8756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8235
   Biowin6 (MITI Non-Linear Model):   0.8819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4223
 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):  0.748 Pa (0.00561 mm Hg)
  Log Koa (Koawin est  ): 6.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.01E-006 
       Octanol/air (Koa) model:  1.61E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000145 
       Mackay model           :  0.000321 
       Octanol/air (Koa) model:  0.000129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7851 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.489 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3500
      Log Koc:  3.544 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.087E-002  L/mol-sec
  Kb Half-Life at pH 8:       2.021  years  
  Kb Half-Life at pH 7:      20.211  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.434 (BCF = 271.9)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.00239 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.962  hours
    Half-Life from Model Lake :      151.4  hours   (6.309 days)

 Removal In Wastewater Treatment:
    Total removal:              92.55  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    90.12  percent
    Total to Air:                1.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.153           5.35         1000       
   Water     3.53            900          1000       
   Soil      43              1.8e+003     1000       
   Sediment  53.3            8.1e+003     0          
     Persistence Time: 2.01e+003 hr




                    

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