ChemSpider 2D Image | 2,4,6,7-Tetramethyl-2-(4,8,12-trimethyltridecyl)-2,3-dihydro-1-benzofuran-5-ol | C28H48O2

2,4,6,7-Tetramethyl-2-(4,8,12-trimethyltridecyl)-2,3-dihydro-1-benzofuran-5-ol

  • Molecular FormulaC28H48O2
  • Average mass416.680 Da
  • Monoisotopic mass416.365417 Da
  • ChemSpider ID114147

More details:

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

2,4,6,7-Tetramethyl-2-(4,8,12-trimethyltridecyl)-2,3-dihydro-1-benzofuran-5-ol [ACD/IUPAC Name]
2,4,6,7-Tetramethyl-2-(4,8,12-trimethyltridecyl)-2,3-dihydro-1-benzofuran-5-ol [German] [ACD/IUPAC Name]
2,4,6,7-Tétraméthyl-2-(4,8,12-triméthyltridécyl)-2,3-dihydro-1-benzofuran-5-ol [French] [ACD/IUPAC Name]
5-Benzofuranol, 2,3-dihydro-2,4,6,7-tetramethyl-2-(4,8,12-trimethyltridecyl)- [ACD/Index Name]
105172-88-1 [RN]
2,4,6,7-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-3H-1-BENZOFURAN-5-OL
2,4,6,7-Tetramethyl-2-(4',8',12'-trimethyltridecyl)-5-hydroxy-3,4-dihydrobenzofuran
Tmtd-BF

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

Density: 0.9±0.1 g/cm3
Boiling Point: 514.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 203.2±24.4 °C
Index of Refraction: 1.498
Molar Refractivity: 130.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 11.15
ACD/LogD (pH 5.5): 10.00
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6560587.00
ACD/LogD (pH 7.4): 10.00
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 6559931.50
Polar Surface Area: 29 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 445.0±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) =  11.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-010  (Modified Grain method)
    Subcooled liquid VP: 2.98E-008 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):  9.574e-007
       log Kow used: 11.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8725e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-006  atm-m3/mole
   Group Method:   5.60E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.737E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.69  (KowWin est)
  Log Kaw used:  -3.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8316
   Biowin2 (Non-Linear Model)     :   0.6971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7651  (months      )
   Biowin4 (Primary Survey Model) :   2.9358  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1630
   Biowin6 (MITI Non-Linear Model):   0.0555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1380
 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):  3.97E-006 Pa (2.98E-008 mm Hg)
  Log Koa (Koawin est  ): 15.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.755 
       Octanol/air (Koa) model:  1.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.3668 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.78E+007
      Log Koc:  7.444 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      23.42  hours
    Half-Life from Model Lake :      426.7  hours   (17.78 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0108          1.13         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.4            2.88e+003    1000       
   Sediment  68.3            1.3e+004     0          
     Persistence Time: 4.75e+003 hr

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