InChI=1/C17H18O3/c1-3-19-17(18)12-20-16-10-8-15(9-11-16)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2071236
Empirical Formula:	C₁₇H₁₈O₃
Molecular Weight:	270.323
Nominal Mass:	270 Da
Average Mass:	270.323 Da
Monoisotopic Mass:	270.125594 Da

Systematic Name:

ethyl [(4'-methylbiphenyl-4-yl)oxy]acetate

SMILES:

O=C(OCC)COc1ccc(cc1)c2ccc(cc2)C Copy

InChI:

InChI=1/C17H18O3/c1-3-19-17(18)12-20-16-10-8-15(9-11-16)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3 Copy

InChIKey:

BWKWWFFMKNWSIK-UHFFFAOYAN

Std. InChI:

InChI=1S/C17H18O3/c1-3-19-17(18)12-20-16-10-8-15(9-11-16)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3 Copy

Std. InChIKey:

BWKWWFFMKNWSIK-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	4.06	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.06	ACD/LogD (pH 7.4):	4.06
ACD/BCF (pH 5.5):	714.44	ACD/BCF (pH 7.4):	714.44
ACD/KOC (pH 5.5):	3841.24	ACD/KOC (pH 7.4):	3841.24
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	6	Polar Surface Area:	35.53 Å²
Index of Refraction:	1.541	Molar Refractivity:	78.02 cm³
Molar Volume:	247.9 cm³	Polarizability:	30.93 10^-24cm³
Surface Tension:	38.8 dyne/cm	Density:	1.09 g/cm³
Flash Point:	165.8 °C	Enthalpy of Vaporization:	64.27 kJ/mol
Boiling Point:	392.9 °C at 760 mmHg	Vapour Pressure:	2.21E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-006  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  3.075
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-007  atm-m3/mole
   Group Method:   3.46E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.961E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -4.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9796
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6953  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6533
   Biowin6 (MITI Non-Linear Model):   0.6541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0231
 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):  0.0032 Pa (2.4E-005 mm Hg)
  Log Koa (Koawin est  ): 9.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000937 
       Octanol/air (Koa) model:  0.000261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0328 
       Mackay model           :  0.0698 
       Octanol/air (Koa) model:  0.0205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0787 E-12 cm3/molecule-sec
      Half-Life =     0.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0513 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6631
      Log Koc:  3.822 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.205E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.908  days   
  Kb Half-Life at pH 7:      19.076  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.701 (BCF = 502.4)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1595  hours   (66.48 days)
    Half-Life from Model Lake : 1.754E+004  hours   (730.9 days)

 Removal In Wastewater Treatment:
    Total removal:              51.77  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.351           11.1         1000       
   Water     15.1            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  9.41            8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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