ChemSpider 2D Image | 3,5-Dideoxy-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-O-(4-methoxybenzyl)-3-methyl-2-O-methyl-L-arabinitol | C22H36O6

3,5-Dideoxy-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-O-(4-methoxybenzyl)-3-methyl-2-O-methyl-L-arabinitol

  • Molecular FormulaC22H36O6
  • Average mass396.518 Da
  • Monoisotopic mass396.251190 Da
  • ChemSpider ID9276495

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3,5-Dideoxy-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-O-(4-methoxybenzyl)-3-methyl-2-O-methyl-L-arabinitol [ACD/IUPAC Name]
3,5-Didesoxy-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-O-(4-methoxybenzyl)-3-methyl-2-O-methyl-L-arabinitol [German] [ACD/IUPAC Name]
3,5-Didésoxy-5-[(4S)-2,2-diéthyl-1,3-dioxolan-4-yl]-4-O-(4-méthoxybenzyl)-3-méthyl-2-O-méthyl-L-arabinitol [French] [ACD/IUPAC Name]
D-galacto-Heptitol, 3,5-dideoxy-6,7-O-(1-ethylpropylidene)-4-O-[(4-methoxyphenyl)methyl]-3-methyl-2-O-methyl- [ACD/Index Name]
(2R,3S,4S)-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3-methylpentan-1-ol
207303-03-5 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 508.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 261.6±30.1 °C
Index of Refraction: 1.489
Molar Refractivity: 108.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 363.67
ACD/KOC (pH 5.5): 2368.98
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 363.67
ACD/KOC (pH 7.4): 2368.98
Polar Surface Area: 66 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 377.1±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-010  (Modified Grain method)
    Subcooled liquid VP: 4.35E-009 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):  7.261
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.551E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -12.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7240
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1779  (months      )
   Biowin4 (Primary Survey Model) :   3.2898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0194
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4774
 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):  5.8E-007 Pa (4.35E-009 mm Hg)
  Log Koa (Koawin est  ): 16.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17 
       Octanol/air (Koa) model:  3.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.8548 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.496 (BCF = 31.34)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  9.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.285E+011  hours   (5.356E+009 days)
    Half-Life from Model Lake : 1.402E+012  hours   (5.843E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       1.06e-005       2.55         1000       
   Water     8.88            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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