ChemSpider 2D Image | 6-tert-Butyl-4-phenylchroman-2-one | C19H20O2

6-tert-Butyl-4-phenylchroman-2-one

  • Molecular FormulaC19H20O2
  • Average mass280.361 Da
  • Monoisotopic mass280.146332 Da
  • ChemSpider ID4366588

More details:






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

2H-1-Benzopyran-2-one, 6-(1,1-dimethylethyl)-3,4-dihydro-4-phenyl- [ACD/Index Name]
6-(2-Methyl-2-propanyl)-4-phenyl-2-chromanon [German] [ACD/IUPAC Name]
6-(2-Methyl-2-propanyl)-4-phenyl-2-chromanone [ACD/IUPAC Name]
6-(2-Méthyl-2-propanyl)-4-phényl-2-chromanone [French] [ACD/IUPAC Name]
6-tert-Butyl-4-phenylchroman-2-one
6-(tert-butyl)-4-phenylchroman-2-one
6-tert-butyl-4-phenyl-2-chromanone
6-tert-butyl-4-phenyl-3,4-dihydro-2H-1-benzopyran-2-one
6-tert-butyl-4-phenyl-3,4-dihydro-2H-chromen-2-one
6-tert-butyl-4-phenyl-3,4-dihydrochromen-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2492/0105983 [DBID]
AG-205/40649268 [DBID]
EU-0009950 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 366.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 153.5±25.3 °C
Index of Refraction: 1.565
Molar Refractivity: 83.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2892.66
ACD/KOC (pH 5.5): 10451.82
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2892.66
ACD/KOC (pH 7.4): 10451.82
Polar Surface Area: 26 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 254.7±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-007  (Modified Grain method)
    Subcooled liquid VP: 4.19E-006 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):  6.179
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.600E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -3.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7871
   Biowin2 (Non-Linear Model)     :   0.9772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4548  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3663
   Biowin6 (MITI Non-Linear Model):   0.2306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3116
 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):  0.000559 Pa (4.19E-006 mm Hg)
  Log Koa (Koawin est  ): 7.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00537 
       Octanol/air (Koa) model:  8.93E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.162 
       Mackay model           :  0.301 
       Octanol/air (Koa) model:  0.000714 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3559 E-12 cm3/molecule-sec
      Half-Life =     0.697 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.358 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.021E+004
      Log Koc:  4.604 

 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 = 2.376 (BCF = 237.8)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      150.9  hours   (6.289 days)
    Half-Life from Model Lake :       1787  hours   (74.45 days)

 Removal In Wastewater Treatment:
    Total removal:              29.82  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.25  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.511           16.7         1000       
   Water     15.7            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  3.61            8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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