InChI=1/C16H16O2/c1-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18-12(2)17/h4-11H,3H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3440523
Empirical Formula:	C₁₆H₁₆O₂
Molecular Weight:	240.297
Nominal Mass:	240 Da
Average Mass:	240.297 Da
Monoisotopic Mass:	240.11503 Da

Systematic Name:

4'-ethylbiphenyl-4-yl acetate

SMILES:

O=C(Oc1ccc(cc1)c2ccc(cc2)CC)C Copy

InChI:

InChI=1/C16H16O2/c1-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18-12(2)17/h4-11H,3H2,1-2H3 Copy

InChIKey:

PVWQSJHXRSROMN-UHFFFAOYAR

Std. InChI:

InChI=1S/C16H16O2/c1-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18-12(2)17/h4-11H,3H2,1-2H3 Copy

Std. InChIKey:

PVWQSJHXRSROMN-UHFFFAOYSA-N

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Predicted Properties

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

ACD/LogP:	4.56	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.56	ACD/LogD (pH 7.4):	4.56
ACD/BCF (pH 5.5):	1705.55	ACD/BCF (pH 7.4):	1705.55
ACD/KOC (pH 5.5):	7160.88	ACD/KOC (pH 7.4):	7160.88
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.55	Molar Refractivity:	71.73 cm³
Molar Volume:	225.1 cm³	Polarizability:	28.43 10^-24cm³
Surface Tension:	37.9 dyne/cm	Density:	1.067 g/cm³
Flash Point:	121.8 °C	Enthalpy of Vaporization:	60.31 kJ/mol
Boiling Point:	357.7 °C at 760 mmHg	Vapour Pressure:	2.68E-05 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-005  (Modified Grain method)
    Subcooled liquid VP: 8.85E-005 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):  4.747
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.458E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -3.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8620
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7335  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3518
   Biowin6 (MITI Non-Linear Model):   0.2516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0364
 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):  0.0118 Pa (8.85E-005 mm Hg)
  Log Koa (Koawin est  ): 7.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000254 
       Octanol/air (Koa) model:  2.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0091 
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  0.00162 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7584 E-12 cm3/molecule-sec
      Half-Life =     1.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8570
      Log Koc:  3.933 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.269E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.322  days   
  Kb Half-Life at pH 7:      63.224  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.682 (BCF = 480.8)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      126.1  hours   (5.253 days)
    Half-Life from Model Lake :       1505  hours   (62.73 days)

 Removal In Wastewater Treatment:
    Total removal:              50.27  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.60  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.92            33.1         1000       
   Water     15.2            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  8.89            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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