InChI=1/C17H18O3/c1-13(20-14(2)18)12-19-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	199078
Empirical Formula:	C₁₇H₁₈O₃
Molecular Weight:	270.323
Nominal Mass:	270 Da
Average Mass:	270.323 Da
Monoisotopic Mass:	270.125594 Da

Systematic Name:

[1-methyl-2-(4-phenylphenoxy)ethyl] acetate

SMILES:

O=C(OC(COc1ccc(cc1)c2ccccc2)C)C Copy

InChI:

InChI=1/C17H18O3/c1-13(20-14(2)18)12-19-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3 Copy

InChIKey:

HFBHZHOTVJWLNL-UHFFFAOYAB

Std. InChI:

InChI=1S/C17H18O3/c1-13(20-14(2)18)12-19-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3 Copy

Std. InChIKey:

HFBHZHOTVJWLNL-UHFFFAOYSA-N

Patents

Articles

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	3.62	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	6	Polar Surface Area:	35.53 Å²
Index of Refraction:	1.538	Molar Refractivity:	77.78 cm³
Molar Volume:	248.6 cm³	Polarizability:	30.83 10^-24cm³
Surface Tension:	38.3 dyne/cm	Density:	1.087 g/cm³
Flash Point:	161.9 °C	Enthalpy of Vaporization:	63.34 kJ/mol
Boiling Point:	384.7 °C at 760 mmHg	Vapour Pressure:	4.02E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.69E-006  (Modified Grain method)
    Subcooled liquid VP: 3.53E-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):  3.968
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-007  atm-m3/mole
   Group Method:   4.06E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.204E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -5.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0530
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7059  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7687  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5204
   Biowin6 (MITI Non-Linear Model):   0.4851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2463
 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):  0.00471 Pa (3.53E-005 mm Hg)
  Log Koa (Koawin est  ): 9.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000637 
       Octanol/air (Koa) model:  0.00114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0225 
       Mackay model           :  0.0485 
       Octanol/air (Koa) model:  0.0834 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7849 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.309 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6330
      Log Koc:  3.801 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.601 (BCF = 399.2)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2373  hours   (98.86 days)
    Half-Life from Model Lake : 2.602E+004  hours   (1084 days)

 Removal In Wastewater Treatment:
    Total removal:              44.74  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.286           8.62         1000       
   Water     15.6            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  7.21            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

SimBioSys LASSO