ChemSpider 2D Image | 1-[2-(3-Furyl)-1,3-dioxolan-2-yl]-5,7-dimethyl-4-(phenylsulfonyl)-6-octen-3-ol | C23H30O6S

1-[2-(3-Furyl)-1,3-dioxolan-2-yl]-5,7-dimethyl-4-(phenylsulfonyl)-6-octen-3-ol

  • Molecular FormulaC23H30O6S
  • Average mass434.546 Da
  • Monoisotopic mass434.176300 Da
  • ChemSpider ID350786

More details:

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

1,3-Dioxolane-2-propanol, α-[2,4-dimethyl-1-(phenylsulfonyl)-3-penten-1-yl]-2-(3-furanyl)- [ACD/Index Name]
1-[2-(3-Furyl)-1,3-dioxolan-2-yl]-5,7-dimethyl-4-(phenylsulfonyl)-6-octen-3-ol [German] [ACD/IUPAC Name]
1-[2-(3-Furyl)-1,3-dioxolan-2-yl]-5,7-dimethyl-4-(phenylsulfonyl)-6-octen-3-ol [ACD/IUPAC Name]
1-[2-(3-Furyl)-1,3-dioxolan-2-yl]-5,7-diméthyl-4-(phénylsulfonyl)-6-octén-3-ol [French] [ACD/IUPAC Name]

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

NCI60_036123 [DBID]
NSC700512 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 606.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 320.8±31.5 °C
Index of Refraction: 1.548
Molar Refractivity: 115.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 775.20
ACD/KOC (pH 5.5): 4072.33
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 775.20
ACD/KOC (pH 7.4): 4072.33
Polar Surface Area: 94 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 364.1±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-013  (Modified Grain method)
    Subcooled liquid VP: 2.22E-011 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):  0.5212
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.667E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -12.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0512
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1914  (months      )
   Biowin4 (Primary Survey Model) :   3.1822  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2895
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4230
 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):  2.96E-009 Pa (2.22E-011 mm Hg)
  Log Koa (Koawin est  ): 16.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+003 
       Octanol/air (Koa) model:  4.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.0788 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1457
      Log Koc:  3.164 

 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 = 1.854 (BCF = 71.44)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.227E+010  hours   (2.595E+009 days)
    Half-Life from Model Lake : 6.793E+011  hours   (2.83E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.00364         0.408        1000       
   Water     9.8             1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  4.33            1.3e+004     0          
     Persistence Time: 2.4e+003 hr

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