ChemSpider 2D Image | 7-{[4-(2-Methyl-2-propanyl)benzyl]oxy}-4-propyl-2H-chromen-2-one | C23H26O3

7-{[4-(2-Methyl-2-propanyl)benzyl]oxy}-4-propyl-2H-chromen-2-one

  • Molecular FormulaC23H26O3
  • Average mass350.451 Da
  • Monoisotopic mass350.188202 Da
  • ChemSpider ID1306214

More details:






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

2H-1-Benzopyran-2-one, 7-[[4-(1,1-dimethylethyl)phenyl]methoxy]-4-propyl- [ACD/Index Name]
7-{[4-(2-Methyl-2-propanyl)benzyl]oxy}-4-propyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-{[4-(2-Methyl-2-propanyl)benzyl]oxy}-4-propyl-2H-chromen-2-one [ACD/IUPAC Name]
7-{[4-(2-Méthyl-2-propanyl)benzyl]oxy}-4-propyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
307546-85-6 [RN]
7-(4-tert-Butyl-benzyloxy)-4-propyl-chromen-2-one
7-[(4-tert-butylbenzyl)oxy]-4-propyl-2H-chromen-2-one
7-[(4-tert-butylphenyl)methoxy]-4-propylchromen-2-one
7-{[4-(tert-butyl)phenyl]methoxy}-4-propylchromen-2-one
MFCD02080311

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

ZINC01893435 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 498.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 215.5±23.3 °C
Index of Refraction: 1.558
Molar Refractivity: 103.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 6.36
ACD/BCF (pH 5.5): 39845.52
ACD/KOC (pH 5.5): 68317.92
ACD/LogD (pH 7.4): 6.36
ACD/BCF (pH 7.4): 39845.52
ACD/KOC (pH 7.4): 68317.92
Polar Surface Area: 36 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 320.6±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-009  (Modified Grain method)
    Subcooled liquid VP: 1.55E-007 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):  0.1551
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.067691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -3.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2236
   Biowin2 (Non-Linear Model)     :   0.0456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1847
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5330
 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):  2.07E-005 Pa (1.55E-007 mm Hg)
  Log Koa (Koawin est  ): 8.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.00011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.84 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  0.00872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.1931 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.505 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   Fraction sorbed to airborne particulates (phi): 0.88 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.553E+004
      Log Koc:  4.407 

 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 = 3.446 (BCF = 2795)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      85.58  hours   (3.566 days)
    Half-Life from Model Lake :       1091  hours   (45.44 days)

 Removal In Wastewater Treatment:
    Total removal:              86.58  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.79  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0211          0.752        1000       
   Water     8.02            900          1000       
   Soil      51.4            1.8e+003     1000       
   Sediment  40.6            8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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