InChI=1/C22H18O2/c1-17-11-13-18(14-12-17)15-16-22(23)24-21-10-6-5-9-20(21)19-7-3-2-4-8-19/h2-16H,1H3/b16-15+

Inherent Properties, Identifiers and References

ChemSpider ID:	4869667
Empirical Formula:	C₂₂H₁₈O₂
Molecular Weight:	314.3771
Nominal Mass:	314 Da
Average Mass:	314.3771 Da
Monoisotopic Mass:	314.13068 Da

Systematic Name:

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

SMILES:

O=C(Oc2ccccc2c1ccccc1)\C=C\c3ccc(cc3)C Copy

InChI:

InChI=1/C22H18O2/c1-17-11-13-18(14-12-17)15-16-22(23)24-21-10-6-5-9-20(21)19-7-3-2-4-8-19/h2-16H,1H3/b16-15+ Copy

InChIKey:

PSAWSPHADQABQY-FOCLMDBBBO

Std. InChI:

InChI=1S/C22H18O2/c1-17-11-13-18(14-12-17)15-16-22(23)24-21-10-6-5-9-20(21)19-7-3-2-4-8-19/h2-16H,1H3/b16-15+ Copy

Std. InChIKey:

PSAWSPHADQABQY-FOCLMDBBSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	6.11	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	6.11	ACD/LogD (pH 7.4):	6.11
ACD/BCF (pH 5.5):	25725.83	ACD/BCF (pH 7.4):	25725.83
ACD/KOC (pH 5.5):	49949.06	ACD/KOC (pH 7.4):	49949.06
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.622	Molar Refractivity:	97.83 cm³
Molar Volume:	277.4 cm³	Polarizability:	38.78 10^-24cm³
Surface Tension:	44.9 dyne/cm	Density:	1.132 g/cm³
Flash Point:	211.1 °C	Enthalpy of Vaporization:	76.69 kJ/mol
Boiling Point:	498.7 °C at 760 mmHg	Vapour Pressure:	4.43E-10 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-008  (Modified Grain method)
    Subcooled liquid VP: 6.52E-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):  0.09527
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.943E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -5.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9548
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5918  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2812
   Biowin6 (MITI Non-Linear Model):   0.1017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5333
 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-005 Pa (6.52E-007 mm Hg)
  Log Koa (Koawin est  ): 11.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0345 
       Octanol/air (Koa) model:  0.0351 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.555 
       Mackay model           :  0.734 
       Octanol/air (Koa) model:  0.737 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5370 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  33.1970 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.203 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.866 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): 0.644 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.519E+005
      Log Koc:  5.546 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.224E-001  L/mol-sec
  Kb Half-Life at pH 8:      65.521  days   
  Kb Half-Life at pH 7:       1.794  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.831 (BCF = 6783)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7987  hours   (332.8 days)
    Half-Life from Model Lake : 8.728E+004  hours   (3637 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.0925          6.36         1000       
   Water     4.45            900          1000       
   Soil      40.5            1.8e+003     1000       
   Sediment  54.9            8.1e+003     0          
     Persistence Time: 2.48e+003 hr

SimBioSys LASSO