InChI=1/C23H17BrO4/c1-27-20-12-8-17(9-13-20)22(25)14-5-16-3-2-4-21(15-16)28-23(26)18-6-10-19(24)11-7-18/h2-15H,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3682815
Empirical Formula:	C₂₃H₁₇BrO₄
Molecular Weight:	437.2827
Nominal Mass:	436 Da
Average Mass:	437.2827 Da
Monoisotopic Mass:	436.031014 Da

Systematic Name:

3-[3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]phenyl 4-bromobenzoate

SMILES:

O=C(Oc2cc(C=CC(=O)c1ccc(OC)cc1)ccc2)c3ccc(Br)cc3 Copy

InChI:

InChI=1/C23H17BrO4/c1-27-20-12-8-17(9-13-20)22(25)14-5-16-3-2-4-21(15-16)28-23(26)18-6-10-19(24)11-7-18/h2-15H,1H3 Copy

InChIKey:

SMNRGEFXSFPWPX-UHFFFAOYAH

Std. InChI:

InChI=1S/C23H17BrO4/c1-27-20-12-8-17(9-13-20)22(25)14-5-16-3-2-4-21(15-16)28-23(26)18-6-10-19(24)11-7-18/h2-15H,1H3 Copy

Std. InChIKey:

SMNRGEFXSFPWPX-UHFFFAOYSA-N

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Predicted Properties

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

ACD/LogP:	6.49	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	6.49	ACD/LogD (pH 7.4):	6.49
ACD/BCF (pH 5.5):	50579.08	ACD/BCF (pH 7.4):	50579.08
ACD/KOC (pH 5.5):	81037.16	ACD/KOC (pH 7.4):	81037.16
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.641	Molar Refractivity:	113.12 cm³
Molar Volume:	313.4 cm³	Polarizability:	44.84 10^-24cm³
Surface Tension:	50.5 dyne/cm	Density:	1.395 g/cm³
Flash Point:	312.3 °C	Enthalpy of Vaporization:	88.38 kJ/mol
Boiling Point:	592.7 °C at 760 mmHg	Vapour Pressure:	5.09E-14 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-010  (Modified Grain method)
    Subcooled liquid VP: 1.72E-008 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):  0.02525
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.079839 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.578E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -9.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7419
   Biowin2 (Non-Linear Model)     :   0.7303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1564  (months      )
   Biowin4 (Primary Survey Model) :   3.3472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3461
   Biowin6 (MITI Non-Linear Model):   0.0776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5777
 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):  2.29E-006 Pa (1.72E-008 mm Hg)
  Log Koa (Koawin est  ): 14.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31 
       Octanol/air (Koa) model:  221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1820 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  45.8420 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.972 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.800 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.23E+004
      Log Koc:  4.626 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.383E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.366  days   
  Kb Half-Life at pH 7:      33.658  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.834 (BCF = 682.1)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.418E+007  hours   (3.924E+006 days)
    Half-Life from Model Lake : 1.027E+009  hours   (4.281E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.0027          4.84         1000       
   Water     3.4             1.44e+003    1000       
   Soil      56.1            2.88e+003    1000       
   Sediment  40.5            1.3e+004     0          
     Persistence Time: 4.56e+003 hr

SimBioSys LASSO