ChemSpider 2D Image | 2-[3-Methoxy-5-(methylsulfonyl)-4-propoxyphenyl]-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran | C24H32O8S

2-[3-Methoxy-5-(methylsulfonyl)-4-propoxyphenyl]-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran

  • Molecular FormulaC24H32O8S
  • Average mass480.571 Da
  • Monoisotopic mass480.181793 Da
  • ChemSpider ID108958

More details:






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

2-[3-Methoxy-5-(methylsulfonyl)-4-propoxyphenyl]-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran [ACD/IUPAC Name]
2-[3-Methoxy-5-(methylsulfonyl)-4-propoxyphenyl]-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran [German] [ACD/IUPAC Name]
2-[3-Méthoxy-5-(méthylsulfonyl)-4-propoxyphényl]-5-(3,4,5-triméthoxyphényl)tétrahydrofurane [French] [ACD/IUPAC Name]
Furan, tetrahydro-2-(3-methoxy-5-(methylsulfonyl)-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-
Furan, tetrahydro-2-[3-methoxy-5-(methylsulfonyl)-4-propoxyphenyl]-5-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
113787-28-3 [RN]
129314-27-8 [RN]
2-(3-methoxy-5-methylsulfonyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane
FURAN,TETRAHYDRO-2-[3-METHOXY-5-(METHYLSULFONYL)-4-PROPOXYPHENYL]-5-(3,4,5-TRIMETHOXYPHENYL)-
trans-2-(3-Methoxy-5-methylsulfonyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran

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

L 659989 [DBID]
L-659989 [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: 633.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 337.1±31.5 °C
Index of Refraction: 1.528
Molar Refractivity: 124.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.19
ACD/KOC (pH 5.5): 751.94
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.19
ACD/KOC (pH 7.4): 751.94
Polar Surface Area: 98 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 402.9±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-012  (Modified Grain method)
    Subcooled liquid VP: 5.06E-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):  3.098
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17479 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.327E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -14.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8309
   Biowin2 (Non-Linear Model)     :   0.9820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8379  (months      )
   Biowin4 (Primary Survey Model) :   3.5302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4142
   Biowin6 (MITI Non-Linear Model):   0.0841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4879
 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):  6.75E-008 Pa (5.06E-010 mm Hg)
  Log Koa (Koawin est  ): 17.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.5 
       Octanol/air (Koa) model:  3.01E+004 
   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 = 235.2634 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.888E+005
      Log Koc:  5.461 

 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 = 1.543 (BCF = 34.94)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.923E+012  hours   (3.301E+011 days)
    Half-Life from Model Lake : 8.643E+013  hours   (3.601E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       2.41e-006       1.09         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.64e+003 hr




                    

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