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3,3-diphenylprop-2-en-1-one

ChemSpider ID: 11427010
Molecular Formula: C₁₅H₁₁O
Monoisotopic mass: Da
Systematic name

3,3-diphenylprop-2-en-1-one
SMILES and InChIs

SMILES:

c1ccc(cc1)C(=C[C]=O)c2ccccc2 Copied

Std. InChI:

InChI=1S/C15H11O/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H Copied

Std. InChIKey:

RHOATMVNEHRCCT-UHFFFAOYSA-N Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	3.01	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.01	ACD/LogD (pH 7.4):	3.01
ACD/BCF (pH 5.5):	114.17	ACD/BCF (pH 7.4):	114.17
ACD/KOC (pH 5.5):	1033.75	ACD/KOC (pH 7.4):	1033.75
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	17.07 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	136.168 °C	Enthalpy of Vaporization:	58.966 kJ/mol
Boiling Point:	345.577 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000109  (Modified Grain method)
    Subcooled liquid VP: 0.0003 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):  167.7
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.781E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -5.533  (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)         :   1.1892
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8053  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7537  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5923
   Biowin6 (MITI Non-Linear Model):   0.6194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3672
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.04 Pa (0.0003 mm Hg)
  Log Koa (Koawin est  ): 8.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-005 
       Octanol/air (Koa) model:  5.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0027 
       Mackay model           :  0.00596 
       Octanol/air (Koa) model:  0.00402 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0903 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.562 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.032000 E-17 cm3/molecule-sec
      Half-Life =     0.284 Days (at 7E11 mol/cm3)
      Half-Life =      6.821 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4286
      Log Koc:  3.632 

 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 = 1.440 (BCF = 27.57)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.179E+004  hours   (491.1 days)
    Half-Life from Model Lake : 1.287E+005  hours   (5362 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.241           2.93         1000       
   Water     24.5            360          1000       
   Soil      75              720          1000       
   Sediment  0.274           3.24e+003    0          
     Persistence Time: 492 hr