ChemSpider 2D Image | (2S)-1-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2-nonadecanol | C24H48O3

(2S)-1-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2-nonadecanol

  • Molecular FormulaC24H48O3
  • Average mass384.636 Da
  • Monoisotopic mass384.360352 Da
  • ChemSpider ID9903439

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-1-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2-nonadecanol [ACD/IUPAC Name]
(2S)-1-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2-nonadecanol [German] [ACD/IUPAC Name]
(2S)-1-[(4R)-2,2-Diméthyl-1,3-dioxolan-4-yl]-2-nonadécanol [French] [ACD/IUPAC Name]
1,3-Dioxolane-4-ethanol, α-heptadecyl-2,2-dimethyl-, (αS,4R)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 467.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.2±6.0 kJ/mol
Flash Point: 231.5±5.6 °C
Index of Refraction: 1.458
Molar Refractivity: 115.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 8.64
ACD/LogD (pH 5.5): 8.60
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1137539.25
ACD/LogD (pH 7.4): 8.60
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1137539.25
Polar Surface Area: 39 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 425.3±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):  437.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-010  (Modified Grain method)
    Subcooled liquid VP: 1.43E-008 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):  0.0002603
       log Kow used: 8.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00050873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.586E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.99  (KowWin est)
  Log Kaw used:  -4.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0471
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6223
   Biowin6 (MITI Non-Linear Model):   0.4943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2409
 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):  1.91E-006 Pa (1.43E-008 mm Hg)
  Log Koa (Koawin est  ): 13.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57 
       Octanol/air (Koa) model:  18.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2328 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3201
      Log Koc:  3.505 

 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 = 0.587 (BCF = 3.864)
       log Kow used: 8.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3671  hours   (152.9 days)
    Half-Life from Model Lake : 4.021E+004  hours   (1675 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       0.0574          5.01         1000       
   Water     1.84            900          1000       
   Soil      30.5            1.8e+003     1000       
   Sediment  67.6            8.1e+003     0          
     Persistence Time: 3.26e+003 hr

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