ChemSpider 2D Image | 4-Hydroxy-N-(4-isopropylphenyl)-3,6,6-trimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamide | C21H27NO3

4-Hydroxy-N-(4-isopropylphenyl)-3,6,6-trimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamide

  • Molecular FormulaC21H27NO3
  • Average mass341.444 Da
  • Monoisotopic mass341.199097 Da
  • ChemSpider ID4092968

More details:






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

2-Benzofurancarboxamide, 4,5,6,7-tetrahydro-4-hydroxy-3,6,6-trimethyl-N-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
4-Hydroxy-N-(4-isopropylphenyl)-3,6,6-trimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
4-Hydroxy-N-(4-isopropylphenyl)-3,6,6-trimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
4-Hydroxy-N-(4-isopropylphényl)-3,6,6-triméthyl-4,5,6,7-tétrahydro-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
(4-hydroxy-3,6,6-trimethyl(4,5,6,7-tetrahydrobenzo[2,1-d]furan-2-yl))-N-[4-(methylethyl)phenyl]carboxamide
4-hydroxy-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide
4-hydroxy-3,6,6-trimethyl-N-[4-(propan-2-yl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamide
879913-97-0 [RN]
C21H27NO3

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 358.4±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 170.6±24.8 °C
Index of Refraction: 1.581
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2112.26
ACD/KOC (pH 5.5): 8345.43
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2112.29
ACD/KOC (pH 7.4): 8345.54
Polar Surface Area: 62 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 299.7±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-012  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  0.6821
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  194 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.694E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -9.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4772
   Biowin2 (Non-Linear Model)     :   0.0687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1302
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2520
 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):  1.84E-008 Pa (1.38E-010 mm Hg)
  Log Koa (Koawin est  ): 14.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  163 
       Octanol/air (Koa) model:  113 
   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 = 191.3571 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.671 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  191.8
      Log Koc:  2.283 

 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 = 2.915 (BCF = 822.8)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.052E+008  hours   (1.688E+007 days)
    Half-Life from Model Lake :  4.42E+009  hours   (1.842E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.0279          0.947        1000       
   Water     13              900          1000       
   Soil      71.5            1.8e+003     1000       
   Sediment  15.4            8.1e+003     0          
     Persistence Time: 1.37e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement