ChemSpider 2D Image | PHYTOL, (Z)- | C20H40O

PHYTOL, (Z)-

  • Molecular FormulaC20H40O
  • Average mass296.531 Da
  • Monoisotopic mass296.307922 Da
  • ChemSpider ID4478602
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-3,7,11,15-Tetramethyl-2-hexadecen-1-ol [ACD/IUPAC Name]
(2Z)-3,7,11,15-Tetramethyl-2-hexadecen-1-ol [German] [ACD/IUPAC Name]
(2Z)-3,7,11,15-Tétraméthyl-2-hexadécén-1-ol [French] [ACD/IUPAC Name]
2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, (2Z)- [ACD/Index Name]
PHYTOL, (Z)-
3,7,11,15-Tetramethylhexadec-2-en-1-ol
5492-30-8 [RN]

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

42OMA5R73W [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 335.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 67.0±6.0 kJ/mol
Flash Point: 157.5±8.9 °C
Index of Refraction: 1.460
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 8.66
ACD/LogD (pH 5.5): 7.54
ACD/BCF (pH 5.5): 315790.59
ACD/KOC (pH 5.5): 300637.78
ACD/LogD (pH 7.4): 7.54
ACD/BCF (pH 7.4): 315790.59
ACD/KOC (pH 7.4): 300637.78
Polar Surface Area: 20 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 350.7±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) =  8.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-006  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  203.5 @ 10 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.00327
       log Kow used: 8.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010746 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.65E-004  atm-m3/mole
   Group Method:   2.68E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.842E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.32  (KowWin est)
  Log Kaw used:  -1.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7651
   Biowin2 (Non-Linear Model)     :   0.4789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7038  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5494  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3415
   Biowin6 (MITI Non-Linear Model):   0.2871
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2598
 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):  0.000429 Pa (3.22E-006 mm Hg)
  Log Koa (Koawin est  ): 9.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00699 
       Octanol/air (Koa) model:  0.0013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.202 
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  0.0942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.8236 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.148 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): 0.28 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.486E+004
      Log Koc:  4.396 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.503 (BCF = 31.81)
       log Kow used: 8.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.000965 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.802  hours
    Half-Life from Model Lake :        175  hours   (7.29 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00773         0.5          1000       
   Water     1.91            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.09e+003 hr




                    

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