InChI=1/C18H18O4/c1-13(19)21-17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)22-14(2)20/h5-12H,3-4H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	101452
Empirical Formula:	C₁₈H₁₈O₄
Molecular Weight:	298.3331
Nominal Mass:	298 Da
Average Mass:	298.3331 Da
Monoisotopic Mass:	298.120509 Da

Systematic Name:

ethane-1,2-diyldibenzene-4,1-diyl diacetate

SMILES:

O=C(Oc1ccc(cc1)CCc2ccc(OC(=O)C)cc2)C Copy

InChI:

InChI=1/C18H18O4/c1-13(19)21-17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)22-14(2)20/h5-12H,3-4H2,1-2H3 Copy

InChIKey:

BLEZMBQFCXEANG-UHFFFAOYAG

Std. InChI:

InChI=1S/C18H18O4/c1-13(19)21-17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)22-14(2)20/h5-12H,3-4H2,1-2H3 Copy

Std. InChIKey:

BLEZMBQFCXEANG-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	3.37	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.37	ACD/LogD (pH 7.4):	3.37
ACD/BCF (pH 5.5):	215.5	ACD/BCF (pH 7.4):	215.5
ACD/KOC (pH 5.5):	1628.9	ACD/KOC (pH 7.4):	1628.9
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.555	Molar Refractivity:	82.97 cm³
Molar Volume:	258.2 cm³	Polarizability:	32.89 10^-24cm³
Surface Tension:	42.4 dyne/cm	Density:	1.155 g/cm³
Flash Point:	200.4 °C	Enthalpy of Vaporization:	65.99 kJ/mol
Boiling Point:	407.9 °C at 760 mmHg	Vapour Pressure:	7.28E-07 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-005  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  5.498
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0517 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.050E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -5.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0632
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6706  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4672
   Biowin6 (MITI Non-Linear Model):   0.3908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0136
 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):  0.00425 Pa (3.19E-005 mm Hg)
  Log Koa (Koawin est  ): 9.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000705 
       Octanol/air (Koa) model:  0.000555 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0248 
       Mackay model           :  0.0534 
       Octanol/air (Koa) model:  0.0425 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4995 E-12 cm3/molecule-sec
      Half-Life =     1.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0391 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3998
      Log Koc:  3.602 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.849E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.339  days   
  Kb Half-Life at pH 7:      43.386  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.328 (BCF = 212.9)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.097E+004  hours   (457.1 days)
    Half-Life from Model Lake : 1.198E+005  hours   (4992 days)

 Removal In Wastewater Treatment:
    Total removal:              26.98  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.361           27           1000       
   Water     13.7            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  2.74            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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