ChemSpider 2D Image | 3,5-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran | C10H14O

3,5-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID56137

More details:

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

3,5-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran [ACD/IUPAC Name]
3,5-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran [German] [ACD/IUPAC Name]
3,5-Diméthyl-4,5,6,7-tétrahydro-1-benzofurane [French] [ACD/IUPAC Name]
Benzofuran, 4,5,6,7-tetrahydro-3,5-dimethyl- [ACD/Index Name]
207-795-5 [EINECS]
3,5-dimethyl-4,5,6,7-tetrahydrobenzofuran
4,5,6,7-tetrahydro-3,6-dimethylcoumarone
494-90-6 [RN]
51605-49-3 [RN]
59553-66-1 [RN]
More...

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

FEMA No. 3235 [DBID]
NSC 315249 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 210.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 75.5±5.6 °C
Index of Refraction: 1.490
Molar Refractivity: 44.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 550.09
ACD/KOC (pH 5.5): 3185.69
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 550.09
ACD/KOC (pH 7.4): 3185.69
Polar Surface Area: 13 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 155.3±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.333  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  29.01
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1198.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.57E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.269E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  0.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3287
   Biowin2 (Non-Linear Model)     :   0.0722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8585  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3453
   Biowin6 (MITI Non-Linear Model):   0.2191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0256
 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):  41.1 Pa (0.308 mm Hg)
  Log Koa (Koawin est  ): 3.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E-008 
       Octanol/air (Koa) model:  7.93E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.64E-006 
       Mackay model           :  5.84E-006 
       Octanol/air (Koa) model:  6.34E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.3140 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.736 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 4.24E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.51
      Log Koc:  1.985 

 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 = 2.380 (BCF = 240.1)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.0757 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.26  hours
    Half-Life from Model Lake :      116.5  hours   (4.855 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.15  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    17.65  percent
    Total to Air:               79.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.699           1.01         1000       
   Water     40.4            360          1000       
   Soil      53.8            720          1000       
   Sediment  5.14            3.24e+003    0          
     Persistence Time: 152 hr

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