InChI=1/C15H14O/c1-12(16)15-9-7-14(8-10-15)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	226799
Empirical Formula:	C₁₅H₁₄O
Molecular Weight:	210.2711
Nominal Mass:	210 Da
Average Mass:	210.2711 Da
Monoisotopic Mass:	210.104465 Da

Systematic Name:

1-(4-benzylphenyl)ethanone

SMILES:

O=C(c1ccc(cc1)Cc2ccccc2)C Copy

InChI:

InChI=1/C15H14O/c1-12(16)15-9-7-14(8-10-15)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3 Copy

InChIKey:

PPYJQGBEZQOXHC-UHFFFAOYAK

Std. InChI:

InChI=1S/C15H14O/c1-12(16)15-9-7-14(8-10-15)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3 Copy

Std. InChIKey:

PPYJQGBEZQOXHC-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	3.65	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.568	Molar Refractivity:	65.59 cm³
Molar Volume:	200.3 cm³	Polarizability:	26 10^-24cm³
Surface Tension:	39.8 dyne/cm	Density:	1.049 g/cm³
Flash Point:	148.5 °C	Enthalpy of Vaporization:	58.85 kJ/mol
Boiling Point:	344.5 °C at 760 mmHg	Vapour Pressure:	6.55E-05 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00011  (Modified Grain method)
    Subcooled liquid VP: 0.000457 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):  27.01
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-007  atm-m3/mole
   Group Method:   1.94E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.127E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -4.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8370
   Biowin2 (Non-Linear Model)     :   0.8750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6592  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2230
   Biowin6 (MITI Non-Linear Model):   0.1499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3979
 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):  0.0609 Pa (0.000457 mm Hg)
  Log Koa (Koawin est  ): 8.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.92E-005 
       Octanol/air (Koa) model:  3.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00178 
       Mackay model           :  0.00392 
       Octanol/air (Koa) model:  0.00275 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2978 E-12 cm3/molecule-sec
      Half-Life =     1.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.464 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00285 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3153
      Log Koc:  3.499 

 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 = 1.306 (BCF = 20.23)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4378  hours   (182.4 days)
    Half-Life from Model Lake : 4.788E+004  hours   (1995 days)

 Removal In Wastewater Treatment:
    Total removal:              18.45  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.504           24.9         1000       
   Water     15.3            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  1.78            8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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