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ChemSpider 2D Image | butyrophenone, 4'-tert-butyl-2',6'-dimethyl- | C16H24O

butyrophenone, 4'-tert-butyl-2',6'-dimethyl-

  • Molecular FormulaC16H24O
  • Average mass232.361 Da
  • Monoisotopic mass232.182709 Da
  • ChemSpider ID66943

More details:






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

1-(4-tert-Butyl-2,6-dimethylphenyl)butan-1-one
1-[2,6-Dimethyl-4-(2-methyl-2-propanyl)phenyl]-1-butanon [German] [ACD/IUPAC Name]
1-[2,6-Dimethyl-4-(2-methyl-2-propanyl)phenyl]-1-butanone [ACD/IUPAC Name]
1-[2,6-Diméthyl-4-(2-méthyl-2-propanyl)phényl]-1-butanone [French] [ACD/IUPAC Name]
1-[4-(1,1-Dimethylethyl)-2,6-dimethylphenyl]-1-butanone
1703-90-8 [RN]
1-Butanone, 1-[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]- [ACD/Index Name]
216-939-6 [EINECS]
butyrophenone, 4'-tert-butyl-2',6'-dimethyl-
1-(4-(tert-Butyl)-2,6-dimethylphenyl)butan-1-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 322.0±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 132.8±17.0 °C
Index of Refraction: 1.493
Molar Refractivity: 73.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4455.96
ACD/KOC (pH 5.5): 14239.86
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4455.96
ACD/KOC (pH 7.4): 14239.86
Polar Surface Area: 17 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 253.2±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000317  (Modified Grain method)
    Subcooled liquid VP: 0.00113 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):  0.4335
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-005  atm-m3/mole
   Group Method:   5.48E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.236E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -2.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5692
   Biowin2 (Non-Linear Model)     :   0.2120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3014  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1998  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4060
   Biowin6 (MITI Non-Linear Model):   0.2389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0908
 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):  0.151 Pa (0.00113 mm Hg)
  Log Koa (Koawin est  ): 8.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-005 
       Octanol/air (Koa) model:  5.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000719 
       Mackay model           :  0.00159 
       Octanol/air (Koa) model:  0.00402 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1336 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3212
      Log Koc:  3.507 

 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 = 2.818 (BCF = 657.8)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      17.84  hours
    Half-Life from Model Lake :      322.5  hours   (13.44 days)

 Removal In Wastewater Treatment:
    Total removal:              90.02  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.14  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.198           7.99         1000       
   Water     5.74            900          1000       
   Soil      44.9            1.8e+003     1000       
   Sediment  49.2            8.1e+003     0          
     Persistence Time: 1.93e+003 hr




                    

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