InChI=1/C17H18O2/c1-13(18)19-16-11-9-15(10-12-16)17(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	81588
Empirical Formula:	C₁₇H₁₈O₂
Molecular Weight:	254.3236
Nominal Mass:	254 Da
Average Mass:	254.3236 Da
Monoisotopic Mass:	254.13068 Da

Systematic Name:

4-(2-phenylpropan-2-yl)phenyl acetate

SMILES:

O=C(Oc1ccc(cc1)C(c2ccccc2)(C)C)C Copy

InChI:

InChI=1/C17H18O2/c1-13(18)19-16-11-9-15(10-12-16)17(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3 Copy

InChIKey:

AWLNMOJGJLOVGR-UHFFFAOYAE

Std. InChI:

InChI=1S/C17H18O2/c1-13(18)19-16-11-9-15(10-12-16)17(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3 Copy

Std. InChIKey:

AWLNMOJGJLOVGR-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	4.24	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.24	ACD/LogD (pH 7.4):	4.24
ACD/BCF (pH 5.5):	984.21	ACD/BCF (pH 7.4):	984.21
ACD/KOC (pH 5.5):	4831.16	ACD/KOC (pH 7.4):	4831.16
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.542	Molar Refractivity:	75.74 cm³
Molar Volume:	240.3 cm³	Polarizability:	30.02 10^-24cm³
Surface Tension:	36.6 dyne/cm	Density:	1.058 g/cm³
Flash Point:	121 °C	Enthalpy of Vaporization:	59.91 kJ/mol
Boiling Point:	354.1 °C at 760 mmHg	Vapour Pressure:	3.43E-05 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000192 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):  5.793
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.941E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -3.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7448
   Biowin2 (Non-Linear Model)     :   0.9721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5872  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4421
   Biowin6 (MITI Non-Linear Model):   0.3033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2057
 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):  0.0256 Pa (0.000192 mm Hg)
  Log Koa (Koawin est  ): 7.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  9.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00421 
       Mackay model           :  0.00929 
       Octanol/air (Koa) model:  0.000746 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8278 E-12 cm3/molecule-sec
      Half-Life =     1.366 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.256E+004
      Log Koc:  4.099 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.037E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.734  days   
  Kb Half-Life at pH 7:      77.336  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.534 (BCF = 342.1)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      93.17  hours   (3.882 days)
    Half-Life from Model Lake :       1150  hours   (47.92 days)

 Removal In Wastewater Treatment:
    Total removal:              40.19  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.46  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.973           32.8         1000       
   Water     15.8            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  5.95            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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