ChemSpider 2D Image | PHYTYL ACETATE, (E)- | C22H42O2

PHYTYL ACETATE, (E)-

  • Molecular FormulaC22H42O2
  • Average mass338.568 Da
  • Monoisotopic mass338.318481 Da
  • ChemSpider ID4933940

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3,7,11,15-Tetramethyl-2-hexadecen-1-yl acetate [ACD/IUPAC Name]
(2E)-3,7,11,15-Tetramethyl-2-hexadecen-1-yl-acetat [German] [ACD/IUPAC Name]
(2E)-3,7,11,15-Tetramethylhexadec-2-en-1-yl acetate
2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, acetate, (2E)- [ACD/Index Name]
Acétate de (2E)-3,7,11,15-tétraméthyl-2-hexadécén-1-yle [French] [ACD/IUPAC Name]
Acetic acid 3,7,11,15-tetramethyl-hexadec-2-enyl ester
PHYTYL ACETATE, (E)-
(E)-Phytyl acetate
(R-(R*,R*-(E)))-3,7,11,15-Tetramethylhexadec-2-enyl acetate
233-565-9 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5YJX2M386O [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 405.5±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 84.0±18.5 °C
Index of Refraction: 1.454
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 9.49
ACD/LogD (pH 5.5): 8.32
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 804499.31
ACD/LogD (pH 7.4): 8.32
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 804499.31
Polar Surface Area: 26 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 389.7±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) =  9.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-005  (Modified Grain method)
    Subcooled liquid VP: 6.4E-005 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):  7.898e-005
       log Kow used: 9.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00055213 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-002  atm-m3/mole
   Group Method:   8.68E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.031E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.32  (KowWin est)
  Log Kaw used:  0.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7605
   Biowin2 (Non-Linear Model)     :   0.9072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5912  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3994
   Biowin6 (MITI Non-Linear Model):   0.3403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2193
 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):  0.00853 Pa (6.4E-005 mm Hg)
  Log Koa (Koawin est  ): 9.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000352 
       Octanol/air (Koa) model:  0.000317 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0125 
       Mackay model           :  0.0274 
       Octanol/air (Koa) model:  0.0247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.9511 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.167 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.123E+005
      Log Koc:  5.327 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.467E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.141  days   
  Kb Half-Life at pH 7:     231.410  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.0868 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.89  hours
    Half-Life from Model Lake :      174.9  hours   (7.288 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00775         0.502        1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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