InChI=1/C16H12O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-12H

Inherent Properties, Identifiers and References

ChemSpider ID:	18832
Empirical Formula:	C₁₆H₁₂O₂
Molecular Weight:	236.2653
Nominal Mass:	236 Da
Average Mass:	236.2653 Da
Monoisotopic Mass:	236.08373 Da

Systematic Name:

1,4-diphenylbut-2-ene-1,4-dione

SMILES:

O=C(C=CC(=O)c1ccccc1)c2ccccc2 Copy

InChI:

InChI=1/C16H12O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-12H Copy

InChIKey:

WYCXGQSQHAXLPK-UHFFFAOYAG

Std. InChI:

InChI=1S/C16H12O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-12H Copy

Std. InChIKey:

WYCXGQSQHAXLPK-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	3.19	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.19	ACD/LogD (pH 7.4):	3.19
ACD/BCF (pH 5.5):	157.44	ACD/BCF (pH 7.4):	157.44
ACD/KOC (pH 5.5):	1301.07	ACD/KOC (pH 7.4):	1301.07
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	34.14 Å²
Index of Refraction:	1.597	Molar Refractivity:	70.57 cm³
Molar Volume:	207 cm³	Polarizability:	27.97 10^-24cm³
Surface Tension:	46.2 dyne/cm	Density:	1.141 g/cm³
Flash Point:	138.2 °C	Enthalpy of Vaporization:	61.52 kJ/mol
Boiling Point:	368.5 °C at 760 mmHg	Vapour Pressure:	1.27E-05 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.79
    Log Kow (Exper. database match) =  3.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-006  (Modified Grain method)
    Subcooled liquid VP: 5.5E-005 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):  56.33
       log Kow used: 3.16 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  285.52 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.935E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (exp database)
  Log Kaw used:  -7.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9049
   Biowin2 (Non-Linear Model)     :   0.9126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6761  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3393
   Biowin6 (MITI Non-Linear Model):   0.2026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6127
 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):  0.00733 Pa (5.5E-005 mm Hg)
  Log Koa (Koawin est  ): 10.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000409 
       Octanol/air (Koa) model:  0.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0146 
       Mackay model           :  0.0317 
       Octanol/air (Koa) model:  0.615 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4639 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  11.3949 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.022 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   11.264 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  619
      Log Koc:  2.792 

 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 = 0.893 (BCF = 7.82)
       log Kow used: 3.16 (expkow database)

 Volatilization from Water:
    Henry LC:  4.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.074E+006  hours   (8.64E+004 days)
    Half-Life from Model Lake : 2.262E+007  hours   (9.426E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.00332         22.8         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.404           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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