InChI=1/C28H26O3/c29-27(24-16-14-23(15-17-24)22-7-3-1-4-8-22)20-13-21-11-18-26(19-12-21)31-28(30)25-9-5-2-6-10-25/h1,3-4,7-8,11-20,25H,2,5-6,9-10H2

Inherent Properties, Identifiers and References

ChemSpider ID:	2783562
Empirical Formula:	C₂₈H₂₆O₃
Molecular Weight:	410.5042
Nominal Mass:	410 Da
Average Mass:	410.5042 Da
Monoisotopic Mass:	410.188195 Da

Systematic Name:

4-(3-biphenyl-4-yl-3-oxoprop-1-en-1-yl)phenyl cyclohexanecarboxylate

SMILES:

O=C(Oc3ccc(C=CC(=O)c2ccc(c1ccccc1)cc2)cc3)C4CCCCC4 Copy

InChI:

InChI=1/C28H26O3/c29-27(24-16-14-23(15-17-24)22-7-3-1-4-8-22)20-13-21-11-18-26(19-12-21)31-28(30)25-9-5-2-6-10-25/h1,3-4,7-8,11-20,25H,2,5-6,9-10H2 Copy

InChIKey:

FQIDINKGFZDGMU-UHFFFAOYAZ

Std. InChI:

InChI=1S/C28H26O3/c29-27(24-16-14-23(15-17-24)22-7-3-1-4-8-22)20-13-21-11-18-26(19-12-21)31-28(30)25-9-5-2-6-10-25/h1,3-4,7-8,11-20,25H,2,5-6,9-10H2 Copy

Std. InChIKey:

FQIDINKGFZDGMU-UHFFFAOYSA-N

Patents

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Predicted Properties

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

ACD/LogP:	7.70	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	7.7	ACD/LogD (pH 7.4):	7.7
ACD/BCF (pH 5.5):	416038.91	ACD/BCF (pH 7.4):	416038.91
ACD/KOC (pH 5.5):	366225.31	ACD/KOC (pH 7.4):	366225.31
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	43.37 Å²
Index of Refraction:	1.614	Molar Refractivity:	123.94 cm³
Molar Volume:	355.2 cm³	Polarizability:	49.13 10^-24cm³
Surface Tension:	48 dyne/cm	Density:	1.155 g/cm³
Flash Point:	254.3 °C	Enthalpy of Vaporization:	88.21 kJ/mol
Boiling Point:	591.3 °C at 760 mmHg	Vapour Pressure:	5.88E-14 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-011  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  0.001574
       log Kow used: 7.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028892 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 :   3.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.045E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.29  (KowWin est)
  Log Kaw used:  -7.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8612
   Biowin2 (Non-Linear Model)     :   0.9312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4317  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1826
   Biowin6 (MITI Non-Linear Model):   0.0331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1140
 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):  3.03E-007 Pa (2.27E-009 mm Hg)
  Log Koa (Koawin est  ): 15.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91 
       Octanol/air (Koa) model:  301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0809 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  38.7409 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.557 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.313 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.386E+006
      Log Koc:  6.142 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.202E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.755  days   
  Kb Half-Life at pH 7:       1.828  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.576 (BCF = 3763)
       log Kow used: 7.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.05E+006  hours   (1.271E+005 days)
    Half-Life from Model Lake : 3.327E+007  hours   (1.386E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0582          5.59         1000       
   Water     1.93            900          1000       
   Soil      31.9            1.8e+003     1000       
   Sediment  66.1            8.1e+003     0          
     Persistence Time: 3.28e+003 hr

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