ChemSpider 2D Image | (2S,4R,5R)-4-[(1E)-1-Pentadecen-1-yl]-2-phenyl-1,3-dioxan-5-ol | C25H40O3

(2S,4R,5R)-4-[(1E)-1-Pentadecen-1-yl]-2-phenyl-1,3-dioxan-5-ol

  • Molecular FormulaC25H40O3
  • Average mass388.583 Da
  • Monoisotopic mass388.297760 Da
  • ChemSpider ID9069666

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,4R,5R)-4-[(1E)-1-Pentadecen-1-yl]-2-phenyl-1,3-dioxan-5-ol [ACD/IUPAC Name]
(2S,4R,5R)-4-[(1E)-1-Pentadecen-1-yl]-2-phenyl-1,3-dioxan-5-ol [German] [ACD/IUPAC Name]
(2S,4R,5R)-4-[(1E)-1-Pentadécén-1-yl]-2-phényl-1,3-dioxan-5-ol [French] [ACD/IUPAC Name]
1,3-Dioxan-5-ol, 4-[(1E)-1-pentadecen-1-yl]-2-phenyl-, (2S,4R,5R)- [ACD/Index Name]
(2R,3R,4E)-1,3-O-Benzylidene-4-octadecene-1,2,3-triol
(2S,4R,5R)-4-Pentadec-1-enyl-2-phenyl-1,3-dioxan-5-ol
114275-39-7 [RN]

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

B7541_SIGMA [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 499.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 255.6±27.3 °C
Index of Refraction: 1.533
Molar Refractivity: 119.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 9.43
ACD/LogD (pH 5.5): 8.71
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1309126.13
ACD/LogD (pH 7.4): 8.71
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1309124.75
Polar Surface Area: 39 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 383.7±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) =  7.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-011  (Modified Grain method)
    Subcooled liquid VP: 8.62E-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):  0.006067
       log Kow used: 7.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0098751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.36  (KowWin est)
  Log Kaw used:  -6.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2631
   Biowin2 (Non-Linear Model)     :   0.0099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8034  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4019
   Biowin6 (MITI Non-Linear Model):   0.1380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0451
 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):  1.15E-007 Pa (8.62E-010 mm Hg)
  Log Koa (Koawin est  ): 14.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.1 
       Octanol/air (Koa) model:  25.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.6980 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 124.2980 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.100 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.033 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8277
      Log Koc:  3.918 

 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 = 2.820 (BCF = 660.4)
       log Kow used: 7.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.141E+005  hours   (8922 days)
    Half-Life from Model Lake : 2.336E+006  hours   (9.734E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0395          1.08         1000       
   Water     3.91            360          1000       
   Soil      29.1            720          1000       
   Sediment  66.9            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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