InChI=1/C25H22O6/c1-28-20-10-8-19(9-11-20)25(27)31-21-12-6-18(7-13-21)22(26)14-4-17-5-15-23(29-2)24(16-17)30-3/h4-16H,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2793562
Empirical Formula:	C₂₅H₂₂O₆
Molecular Weight:	418.4386
Nominal Mass:	418 Da
Average Mass:	418.4386 Da
Monoisotopic Mass:	418.141638 Da

Systematic Name:

4-[3-(3,4-dimethoxyphenyl)acryloyl]phenyl 4-methoxybenzoate

SMILES:

O=C(Oc1ccc(cc1)C(=O)C=Cc2cc(OC)c(OC)cc2)c3ccc(OC)cc3 Copy

InChI:

InChI=1/C25H22O6/c1-28-20-10-8-19(9-11-20)25(27)31-21-12-6-18(7-13-21)22(26)14-4-17-5-15-23(29-2)24(16-17)30-3/h4-16H,1-3H3 Copy

InChIKey:

DTCOTFICDJMXHK-UHFFFAOYAH

Std. InChI:

InChI=1S/C25H22O6/c1-28-20-10-8-19(9-11-20)25(27)31-21-12-6-18(7-13-21)22(26)14-4-17-5-15-23(29-2)24(16-17)30-3/h4-16H,1-3H3 Copy

Std. InChIKey:

DTCOTFICDJMXHK-UHFFFAOYSA-N

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Predicted Properties

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

ACD/LogP:	5.63	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.63	ACD/LogD (pH 7.4):	5.63
ACD/BCF (pH 5.5):	11177.9	ACD/BCF (pH 7.4):	11177.9
ACD/KOC (pH 5.5):	27504.58	ACD/KOC (pH 7.4):	27504.58
#H bond acceptors:	6	#H bond donors:	0
#Freely Rotating Bonds:	9	Polar Surface Area:	71.06 Å²
Index of Refraction:	1.604	Molar Refractivity:	118.78 cm³
Molar Volume:	345.2 cm³	Polarizability:	47.09 10^-24cm³
Surface Tension:	45.8 dyne/cm	Density:	1.211 g/cm³
Flash Point:	262.6 °C	Enthalpy of Vaporization:	90.28 kJ/mol
Boiling Point:	607.5 °C at 760 mmHg	Vapour Pressure:	1.05E-14 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-011  (Modified Grain method)
    Subcooled liquid VP: 6.52E-009 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):  0.3833
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.099663 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 :   1.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.909E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -11.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1251
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2178  (months      )
   Biowin4 (Primary Survey Model) :   3.6821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6184
   Biowin6 (MITI Non-Linear Model):   0.2953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2854
 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):  8.69E-007 Pa (6.52E-009 mm Hg)
  Log Koa (Koawin est  ): 15.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45 
       Octanol/air (Koa) model:  1.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.1528 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  63.8128 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.099 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.011 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.939E+004
      Log Koc:  4.774 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.657E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.843  days   
  Kb Half-Life at pH 7:      48.426  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.875 (BCF = 75.02)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+010  hours   (4.377E+008 days)
    Half-Life from Model Lake : 1.146E+011  hours   (4.775E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.000102        3.62         1000       
   Water     7.81            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.7             1.3e+004     0          
     Persistence Time: 3.06e+003 hr

SimBioSys LASSO