InChI=1/C15H12O3/c1-18-13-9-7-12(8-10-13)15(17)14(16)11-5-3-2-4-6-11/h2-10H,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	29210
Empirical Formula:	C₁₅H₁₂O₃
Molecular Weight:	240.254
Nominal Mass:	240 Da
Average Mass:	240.254 Da
Monoisotopic Mass:	240.078644 Da

Systematic Name:

1-(4-methoxyphenyl)-2-phenyl-ethane-1,2-dione

SMILES:

O=C(C(=O)c1ccc(OC)cc1)c2ccccc2 Copy

InChI:

InChI=1/C15H12O3/c1-18-13-9-7-12(8-10-13)15(17)14(16)11-5-3-2-4-6-11/h2-10H,1H3 Copy

InChIKey:

NTINAJCDYRYMML-UHFFFAOYAA

Std. InChI:

InChI=1S/C15H12O3/c1-18-13-9-7-12(8-10-13)15(17)14(16)11-5-3-2-4-6-11/h2-10H,1H3 Copy

Std. InChIKey:

NTINAJCDYRYMML-UHFFFAOYSA-N

Patents

Articles

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	3.55	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.55	ACD/LogD (pH 7.4):	3.55
ACD/BCF (pH 5.5):	291.88	ACD/BCF (pH 7.4):	291.88
ACD/KOC (pH 5.5):	2023.93	ACD/KOC (pH 7.4):	2023.93
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	43.37 Å²
Index of Refraction:	1.579	Molar Refractivity:	67.92 cm³
Molar Volume:	204.3 cm³	Polarizability:	26.92 10^-24cm³
Surface Tension:	45.1 dyne/cm	Density:	1.175 g/cm³
Flash Point:	178.1 °C	Enthalpy of Vaporization:	64.93 kJ/mol
Boiling Point:	398.7 °C at 760 mmHg	Vapour Pressure:	1.45E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-006  (Modified Grain method)
    Subcooled liquid VP: 6.53E-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):  20.93
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.041E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -7.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8932
   Biowin2 (Non-Linear Model)     :   0.9745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6321  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2670
   Biowin6 (MITI Non-Linear Model):   0.1206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2938
 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):  0.00871 Pa (6.53E-005 mm Hg)
  Log Koa (Koawin est  ): 11.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000345 
       Octanol/air (Koa) model:  0.0574 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0268 
       Octanol/air (Koa) model:  0.821 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2099 E-12 cm3/molecule-sec
      Half-Life =     0.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.7
      Log Koc:  2.217 

 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 = 2.101 (BCF = 126.2)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.986E+006  hours   (8.274E+004 days)
    Half-Life from Model Lake : 2.166E+007  hours   (9.026E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.00338         11.6         1000       
   Water     11.5            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.16            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

SimBioSys LASSO