InChI=1/C27H26O4/c1-27(2,3)22-13-9-21(10-14-22)26(29)31-23-15-11-20(12-16-23)25(28)17-8-19-6-5-7-24(18-19)30-4/h5-18H,1-4H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2788355
Empirical Formula:	C₂₇H₂₆O₄
Molecular Weight:	414.4929
Nominal Mass:	414 Da
Average Mass:	414.4929 Da
Monoisotopic Mass:	414.183109 Da

Systematic Name:

4-[3-(3-methoxyphenyl)acryloyl]phenyl 4-tert-butylbenzoate

SMILES:

O=C(Oc1ccc(cc1)C(=O)C=Cc2cc(OC)ccc2)c3ccc(cc3)C(C)(C)C Copy

InChI:

InChI=1/C27H26O4/c1-27(2,3)22-13-9-21(10-14-22)26(29)31-23-15-11-20(12-16-23)25(28)17-8-19-6-5-7-24(18-19)30-4/h5-18H,1-4H3 Copy

InChIKey:

JWZKVVZTISYCRD-UHFFFAOYAN

Std. InChI:

Copy

Std. InChIKey:

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Predicted Properties

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

ACD/LogP:	7.30	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	7.3	ACD/LogD (pH 7.4):	7.3
ACD/BCF (pH 5.5):	207852.03	ACD/BCF (pH 7.4):	207852.03
ACD/KOC (pH 5.5):	222856.02	ACD/KOC (pH 7.4):	222856.02
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	8	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.595	Molar Refractivity:	123.81 cm³
Molar Volume:	363.9 cm³	Polarizability:	49.08 10^-24cm³
Surface Tension:	43.2 dyne/cm	Density:	1.138 g/cm³
Flash Point:	247.3 °C	Enthalpy of Vaporization:	86.25 kJ/mol
Boiling Point:	575.9 °C at 760 mmHg	Vapour Pressure:	2.9E-13 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-010  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  0.004724
       log Kow used: 6.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0080158 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 :   8.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.362E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.70  (KowWin est)
  Log Kaw used:  -8.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6792
   Biowin2 (Non-Linear Model)     :   0.7815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1307  (months      )
   Biowin4 (Primary Survey Model) :   3.3801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3159
   Biowin6 (MITI Non-Linear Model):   0.0540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1507
 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):  1.81E-006 Pa (1.36E-008 mm Hg)
  Log Koa (Koawin est  ): 15.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65 
       Octanol/air (Koa) model:  357 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0377 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  49.6977 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.729 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.583 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): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.864E+005
      Log Koc:  5.270 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.642E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.497  days   
  Kb Half-Life at pH 7:     104.974  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.619 (BCF = 4158)
       log Kow used: 6.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.414E+007  hours   (5.892E+005 days)
    Half-Life from Model Lake : 1.543E+008  hours   (6.427E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.88  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       0.0122          4.52         1000       
   Water     1.52            1.44e+003    1000       
   Soil      40.6            2.88e+003    1000       
   Sediment  57.9            1.3e+004     0          
     Persistence Time: 5.47e+003 hr

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