ChemSpider 2D Image | 3,7,11,15-Tetramethyl-1-hexadecen-3-yl acetate | C22H42O2

3,7,11,15-Tetramethyl-1-hexadecen-3-yl acetate

  • Molecular FormulaC22H42O2
  • Average mass338.568 Da
  • Monoisotopic mass338.318481 Da
  • ChemSpider ID84870

More details:

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

1-Hexadecen-3-ol, 3,7,11,15-tetramethyl-, acetate [ACD/Index Name]
261-243-8 [EINECS]
3,7,11,15-Tetramethyl-1-hexadecen-3-yl acetate [ACD/IUPAC Name]
3,7,11,15-Tetramethyl-1-hexadecen-3-yl-acetat [German] [ACD/IUPAC Name]
3,7,11,15-Tetramethylhexadec-1-en-3-yl acetate
Acétate de 3,7,11,15-tétraméthyl-1-hexadécén-3-yle [French] [ACD/IUPAC Name]
1,5,9,13-tetramethyl-1-vinyltetradecyl acetate
58425-36-8 [RN]
6011-99-0 [RN]
Isophytol, acetate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 397.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 178.4±12.9 °C
Index of Refraction: 1.451
Molar Refractivity: 105.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 9.11
ACD/LogD (pH 5.5): 8.26
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 737977.19
ACD/LogD (pH 7.4): 8.26
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 737977.19
Polar Surface Area: 26 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 391.4±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) =  9.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000129 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):  9.403e-005
       log Kow used: 9.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00038675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.980E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.24  (KowWin est)
  Log Kaw used:  0.065  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5766
   Biowin2 (Non-Linear Model)     :   0.6358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3790  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4300
   Biowin6 (MITI Non-Linear Model):   0.3463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2879
 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):  0.0172 Pa (0.000129 mm Hg)
  Log Koa (Koawin est  ): 9.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000174 
       Octanol/air (Koa) model:  0.000367 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00626 
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  0.0285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.1522 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.666 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.01 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.819E+005
      Log Koc:  5.260 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.094E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.311  years  
  Kb Half-Life at pH 7:      43.111  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.0284 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.916  hours
    Half-Life from Model Lake :      175.2  hours   (7.299 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0744          5.16         1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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