ChemSpider 2D Image | Cyclobutyl phenyl ketone | C11H12O

Cyclobutyl phenyl ketone

  • Molecular FormulaC11H12O
  • Average mass160.212 Da
  • Monoisotopic mass160.088821 Da
  • ChemSpider ID71733

More details:






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

226-473-5 [EINECS]
5407-98-7 [RN]
Cyclobutyl phenyl ketone
Cyclobutyl(phenyl)methanon [German] [ACD/IUPAC Name]
Cyclobutyl(phenyl)methanone [ACD/IUPAC Name]
Cyclobutyl(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, cyclobutylphenyl- [ACD/Index Name]
[5407-98-7] [RN]
1-tert-butyl-2,4-dinitrobenzene
5543-27-1 [RN]
More...

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

MFCD00001326 [DBID]
108367_ALDRICH [DBID]
NSC10744 [DBID]
ZINC01712446 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 260.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 102.5±13.7 °C
Index of Refraction: 1.563
Molar Refractivity: 48.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.50
ACD/KOC (pH 5.5): 868.38
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.50
ACD/KOC (pH 7.4): 868.38
Polar Surface Area: 17 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 148.0±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0137  (Modified Grain method)
    BP  (exp database):  260 deg C
    Subcooled liquid VP: 0.0159 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):  202.1
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  517.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-005  atm-m3/mole
   Group Method:   5.48E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.429E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -3.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8062
   Biowin2 (Non-Linear Model)     :   0.8889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8446  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4659
   Biowin6 (MITI Non-Linear Model):   0.4787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1354
 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):  2.12 Pa (0.0159 mm Hg)
  Log Koa (Koawin est  ): 6.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-006 
       Octanol/air (Koa) model:  5.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.11E-005 
       Mackay model           :  0.000113 
       Octanol/air (Koa) model:  4.34E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2985 E-12 cm3/molecule-sec
      Half-Life =     2.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.224 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  316.7
      Log Koc:  2.501 

 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 = 0.740 (BCF = 5.495)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      136.5  hours   (5.689 days)
    Half-Life from Model Lake :       1596  hours   (66.48 days)

 Removal In Wastewater Treatment:
    Total removal:               5.65  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.23  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.86            48.5         1000       
   Water     24.8            360          1000       
   Soil      72              720          1000       
   Sediment  0.385           3.24e+003    0          
     Persistence Time: 473 hr




                    

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