ChemSpider 2D Image | 2-Propyl-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran | C16H24O4

2-Propyl-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran

  • Molecular FormulaC16H24O4
  • Average mass280.359 Da
  • Monoisotopic mass280.167450 Da
  • ChemSpider ID115003

More details:

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

2-Propyl-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran [ACD/IUPAC Name]
2-Propyl-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran [German] [ACD/IUPAC Name]
2-Propyl-5-(3,4,5-triméthoxyphényl)tétrahydrofurane [French] [ACD/IUPAC Name]
Furan, tetrahydro-2-propyl-5-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
Tetrahydro-2-propyl-5-(3,4,5-trimethoxyphenyl)furan
123220-47-3 [RN]
Furan,tetrahydro-2-propyl-5-(3,4,5-trimethoxyphenyl)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 372.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 113.6±34.7 °C
Index of Refraction: 1.493
Molar Refractivity: 78.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 169.98
ACD/KOC (pH 5.5): 1374.47
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 169.98
ACD/KOC (pH 7.4): 1374.47
Polar Surface Area: 37 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 270.0±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000105 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):  16.95
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.916E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -6.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6624
   Biowin2 (Non-Linear Model)     :   0.9124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3966  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6243
   Biowin6 (MITI Non-Linear Model):   0.5189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4882
 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):  0.014 Pa (0.000105 mm Hg)
  Log Koa (Koawin est  ): 10.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000214 
       Octanol/air (Koa) model:  0.0055 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00768 
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.8007 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1759
      Log Koc:  3.245 

 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 = 1.981 (BCF = 95.73)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.971E+005  hours   (1.238E+004 days)
    Half-Life from Model Lake : 3.241E+006  hours   (1.35E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.0165          1.13         1000       
   Water     13.8            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.952           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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