InChI=1/C22H18O3/c1-24-20-12-7-17(8-13-20)9-16-22(23)25-21-14-10-19(11-15-21)18-5-3-2-4-6-18/h2-16H,1H3/b16-9+

Inherent Properties, Identifiers and References

ChemSpider ID:	4869691
Empirical Formula:	C₂₂H₁₈O₃
Molecular Weight:	330.3765
Nominal Mass:	330 Da
Average Mass:	330.3765 Da
Monoisotopic Mass:	330.125594 Da

Systematic Name:

biphenyl-4-yl (2E)-3-(4-methoxyphenyl)prop-2-enoate

SMILES:

O=C(Oc2ccc(c1ccccc1)cc2)\C=C\c3ccc(OC)cc3 Copy

InChI:

InChI=1/C22H18O3/c1-24-20-12-7-17(8-13-20)9-16-22(23)25-21-14-10-19(11-15-21)18-5-3-2-4-6-18/h2-16H,1H3/b16-9+ Copy

InChIKey:

QURRVHVLRMVRFM-CXUHLZMHBX

Std. InChI:

InChI=1S/C22H18O3/c1-24-20-12-7-17(8-13-20)9-16-22(23)25-21-14-10-19(11-15-21)18-5-3-2-4-6-18/h2-16H,1H3/b16-9+ Copy

Std. InChIKey:

QURRVHVLRMVRFM-CXUHLZMHSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	6.03	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	6.03	ACD/LogD (pH 7.4):	6.03
ACD/BCF (pH 5.5):	22415.64	ACD/BCF (pH 7.4):	22415.64
ACD/KOC (pH 5.5):	45259.55	ACD/KOC (pH 7.4):	45259.55
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	6	Polar Surface Area:	35.53 Å²
Index of Refraction:	1.616	Molar Refractivity:	99.69 cm³
Molar Volume:	285.2 cm³	Polarizability:	39.52 10^-24cm³
Surface Tension:	44.6 dyne/cm	Density:	1.158 g/cm³
Flash Point:	226.5 °C	Enthalpy of Vaporization:	79.46 kJ/mol
Boiling Point:	521.4 °C at 760 mmHg	Vapour Pressure:	5.7E-11 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.36E-009  (Modified Grain method)
    Subcooled liquid VP: 3.27E-007 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):  0.1916
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026637 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.897E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -6.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0244
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5732  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3878
   Biowin6 (MITI Non-Linear Model):   0.1673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0631
 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):  4.36E-005 Pa (3.27E-007 mm Hg)
  Log Koa (Koawin est  ): 11.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0688 
       Octanol/air (Koa) model:  0.227 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.713 
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6622 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  49.3222 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.751 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.602 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): 0.78 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.515E+005
      Log Koc:  5.180 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.190E-001  L/mol-sec
  Kb Half-Life at pH 8:      67.435  days   
  Kb Half-Life at pH 7:       1.846  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.472 (BCF = 2967)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.95E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.531E+005  hours   (6380 days)
    Half-Life from Model Lake : 1.671E+006  hours   (6.961E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.0583          4.55         1000       
   Water     6.93            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  38              8.1e+003     0          
     Persistence Time: 2.13e+003 hr

SimBioSys LASSO