ChemSpider 2D Image | (4S,5R)-4-Decyl-5-[(3E,7E)-9-(methoxymethoxy)-3,7-nonadien-1-yl]-2,2-dimethyl-1,3-dioxolane | C26H48O4

(4S,5R)-4-Decyl-5-[(3E,7E)-9-(methoxymethoxy)-3,7-nonadien-1-yl]-2,2-dimethyl-1,3-dioxolane

  • Molecular FormulaC26H48O4
  • Average mass424.657 Da
  • Monoisotopic mass424.355255 Da
  • ChemSpider ID8892583

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,5R)-4-Decyl-5-[(3E,7E)-9-(methoxymethoxy)-3,7-nonadien-1-yl]-2,2-dimethyl-1,3-dioxolan [German] [ACD/IUPAC Name]
(4S,5R)-4-Decyl-5-[(3E,7E)-9-(methoxymethoxy)-3,7-nonadien-1-yl]-2,2-dimethyl-1,3-dioxolane [ACD/IUPAC Name]
(4S,5R)-4-Décyl-5-[(3E,7E)-9-(méthoxyméthoxy)-3,7-nonadién-1-yl]-2,2-diméthyl-1,3-dioxolane [French] [ACD/IUPAC Name]
1,3-Dioxolane, 4-decyl-5-[(3E,7E)-9-(methoxymethoxy)-3,7-nonadien-1-yl]-2,2-dimethyl-, (4S,5R)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 491.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 66.2±35.6 °C
Index of Refraction: 1.460
Molar Refractivity: 127.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 8.11
ACD/LogD (pH 5.5): 8.14
ACD/BCF (pH 5.5): 902644.63
ACD/KOC (pH 5.5): 637569.81
ACD/LogD (pH 7.4): 8.14
ACD/BCF (pH 7.4): 902644.63
ACD/KOC (pH 7.4): 637569.81
Polar Surface Area: 37 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 464.9±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) =  8.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-008  (Modified Grain method)
    Subcooled liquid VP: 9.6E-007 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):  4.474e-005
       log Kow used: 8.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00037761 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 :   9.07E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.235E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.99  (KowWin est)
  Log Kaw used:  -4.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9196
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3122  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3148
   Biowin6 (MITI Non-Linear Model):   0.0327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9885
 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):  0.000128 Pa (9.6E-007 mm Hg)
  Log Koa (Koawin est  ): 13.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0234 
       Octanol/air (Koa) model:  6.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.458 
       Mackay model           :  0.652 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.0941 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 179.2941 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.782 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.716 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.555 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2102
      Log Koc:  3.323 

 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 = 0.577 (BCF = 3.774)
       log Kow used: 8.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1332  hours   (55.51 days)
    Half-Life from Model Lake : 1.471E+004  hours   (612.8 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00952         0.631        1000       
   Water     1.9             900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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