ChemSpider 2D Image | 4-[5-Methyl-3-(5-methyl-2-furyl)-1-benzofuran-2-yl]-2-phenyl-2-butanol | C24H24O3

4-[5-Methyl-3-(5-methyl-2-furyl)-1-benzofuran-2-yl]-2-phenyl-2-butanol

  • Molecular FormulaC24H24O3
  • Average mass360.446 Da
  • Monoisotopic mass360.172546 Da
  • ChemSpider ID2032621

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

2-Benzofuranpropanol, α,5-dimethyl-3-(5-methyl-2-furanyl)-α-phenyl- [ACD/Index Name]
4-[5-Methyl-3-(5-methyl-2-furyl)-1-benzofuran-2-yl]-2-phenyl-2-butanol [German] [ACD/IUPAC Name]
4-[5-Methyl-3-(5-methyl-2-furyl)-1-benzofuran-2-yl]-2-phenyl-2-butanol [ACD/IUPAC Name]
4-[5-Méthyl-3-(5-méthyl-2-furyl)-1-benzofuran-2-yl]-2-phényl-2-butanol [French] [ACD/IUPAC Name]
4-[5-Methyl-3-(5-methyl-furan-2-yl)-benzofuran-2-yl]-2-phenyl-butan-2-ol
(2S)-4-[5-methyl-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]-2-phenylbutan-2-ol
220542-79-0 [RN]
4-(5-methyl-3-(5-methyl-2-furyl)-1-benzofuran-2-yl)-2-phenylbutan-2-ol
4-(5-methyl-3-(5-methyl-2-furyl)-1-benzofuran-2-yl)-2-phenylbutan-2-ol (en)
4-[5-methyl-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]-2-phenylbutan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00619677 [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: 394.7±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 192.5±24.8 °C
Index of Refraction: 1.605
Molar Refractivity: 107.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21740.44
ACD/KOC (pH 5.5): 44279.48
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21740.44
ACD/KOC (pH 7.4): 44279.48
Polar Surface Area: 47 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 311.9±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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-012  (Modified Grain method)
    Subcooled liquid VP: 3.33E-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):  0.02135
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016933 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.308E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  -7.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6841
   Biowin2 (Non-Linear Model)     :   0.4249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9879  (months      )
   Biowin4 (Primary Survey Model) :   2.9735  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1334
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1532
 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):  4.44E-008 Pa (3.33E-010 mm Hg)
  Log Koa (Koawin est  ): 14.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  67.6 
       Octanol/air (Koa) model:  134 
   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 = 226.3269 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.62E+005
      Log Koc:  5.983 

 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 = 4.628 (BCF = 4.246e+004)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.98E+006  hours   (1.242E+005 days)
    Half-Life from Model Lake : 3.251E+007  hours   (1.355E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.0111          1.13         1000       
   Water     1.6             1.44e+003    1000       
   Soil      31.4            2.88e+003    1000       
   Sediment  67              1.3e+004     0          
     Persistence Time: 4.6e+003 hr

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