InChI=1/C24H24O2/c1-24(2,3)20-14-16-21(17-15-20)26-23(25)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-17,22H,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	1403464
Empirical Formula:	C₂₄H₂₄O₂
Molecular Weight:	344.4462
Nominal Mass:	344 Da
Average Mass:	344.4462 Da
Monoisotopic Mass:	344.17763 Da

Systematic Name:

4-tert-butylphenyl diphenylacetate

SMILES:

O=C(Oc1ccc(cc1)C(C)(C)C)C(c2ccccc2)c3ccccc3 Copy

InChI:

InChI=1/C24H24O2/c1-24(2,3)20-14-16-21(17-15-20)26-23(25)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-17,22H,1-3H3 Copy

InChIKey:

SCEUEWZPAOEROR-UHFFFAOYAH

Std. InChI:

InChI=1S/C24H24O2/c1-24(2,3)20-14-16-21(17-15-20)26-23(25)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-17,22H,1-3H3 Copy

Std. InChIKey:

SCEUEWZPAOEROR-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	6.69	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	6.69	ACD/LogD (pH 7.4):	6.69
ACD/BCF (pH 5.5):	70984.48	ACD/BCF (pH 7.4):	70984.48
ACD/KOC (pH 5.5):	103286.45	ACD/KOC (pH 7.4):	103286.45
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	6	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.572	Molar Refractivity:	104.86 cm³
Molar Volume:	318.2 cm³	Polarizability:	41.57 10^-24cm³
Surface Tension:	40.2 dyne/cm	Density:	1.082 g/cm³
Flash Point:	150.3 °C	Enthalpy of Vaporization:	74.96 kJ/mol
Boiling Point:	484.4 °C at 760 mmHg	Vapour Pressure:	1.55E-09 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-008  (Modified Grain method)
    Subcooled liquid VP: 1.37E-006 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):  0.009615
       log Kow used: 6.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026947 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.531E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.84  (KowWin est)
  Log Kaw used:  -4.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8847
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2053
   Biowin6 (MITI Non-Linear Model):   0.0711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5460
 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):  0.000183 Pa (1.37E-006 mm Hg)
  Log Koa (Koawin est  ): 11.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  0.0381 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.372 
       Mackay model           :  0.568 
       Octanol/air (Koa) model:  0.753 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5104 E-12 cm3/molecule-sec
      Half-Life =     0.792 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.47 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.582E+005
      Log Koc:  5.934 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.716E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.531  days   
  Kb Half-Life at pH 7:     295.313  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.568 (BCF = 3.697e+004)
       log Kow used: 6.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      998.8  hours   (41.62 days)
    Half-Life from Model Lake : 1.105E+004  hours   (460.5 days)

 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.171           19           1000       
   Water     2.15            900          1000       
   Soil      32.6            1.8e+003     1000       
   Sediment  65.1            8.1e+003     0          
     Persistence Time: 3.21e+003 hr

SimBioSys LASSO