InChI=1/C32H34O4/c1-5-22-6-8-23(9-7-22)32(4,24-10-14-26(15-11-24)35-30(33)28-18-20(28)2)25-12-16-27(17-13-25)36-31(34)29-19-21(29)3/h6-17,20-21,28-29H,5,18-19H2,1-4H3

Inherent Properties, Identifiers and References

ChemSpider ID:	4018141
Empirical Formula:	C₃₂H₃₄O₄
Molecular Weight:	482.61
Nominal Mass:	482 Da
Average Mass:	482.61 Da
Monoisotopic Mass:	482.24571 Da

Systematic Name:

[4-[1-(4-ethylphenyl)-1-[4-(2-methylcyclopropanecarbonyl)oxyphenyl]ethyl]phenyl] 2-methylcyclopropane-1-carboxylate

SMILES:

O=C(Oc1ccc(cc1)C(c2ccc(cc2)CC)(c4ccc(OC(=O)C3CC3C)cc4)C)C5CC5C Copy

InChI:

InChI=1/C32H34O4/c1-5-22-6-8-23(9-7-22)32(4,24-10-14-26(15-11-24)35-30(33)28-18-20(28)2)25-12-16-27(17-13-25)36-31(34)29-19-21(29)3/h6-17,20-21,28-29H,5,18-19H2,1-4H3 Copy

InChIKey:

NXQFFRXFDWBLCC-UHFFFAOYAJ

Std. InChI:

InChI=1S/C32H34O4/c1-5-22-6-8-23(9-7-22)32(4,24-10-14-26(15-11-24)35-30(33)28-18-20(28)2)25-12-16-27(17-13-25)36-31(34)29-19-21(29)3/h6-17,20-21,28-29H,5,18-19H2,1-4H3 Copy

Std. InChIKey:

NXQFFRXFDWBLCC-UHFFFAOYSA-N

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Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	7.42	# of Rule of 5 Violations:	1
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:	4	#H bond donors:	0
#Freely Rotating Bonds:	10	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.587	Molar Refractivity:	139.94 cm³
Molar Volume:	415.9 cm³	Polarizability:	55.47 10^-24cm³
Surface Tension:	46.6 dyne/cm	Density:	1.16 g/cm³
Flash Point:	288.3 °C	Enthalpy of Vaporization:	87.29 kJ/mol
Boiling Point:	584.1 °C at 760 mmHg	Vapour Pressure:	1.25E-13 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-011  (Modified Grain method)
    Subcooled liquid VP: 2.88E-009 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):  5.3e-005
       log Kow used: 8.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3554e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.151E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.48  (KowWin est)
  Log Kaw used:  -6.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7369
   Biowin2 (Non-Linear Model)     :   0.9596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1261  (months      )
   Biowin4 (Primary Survey Model) :   3.3874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1652
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8219
 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):  3.84E-007 Pa (2.88E-009 mm Hg)
  Log Koa (Koawin est  ): 14.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81 
       Octanol/air (Koa) model:  156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9365 E-12 cm3/molecule-sec
      Half-Life =     0.767 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.579E+007
      Log Koc:  7.198 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.061E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.918  days   
  Kb Half-Life at pH 7:       1.066  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.133 (BCF = 13.57)
       log Kow used: 8.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.109E+005  hours   (4620 days)
    Half-Life from Model Lake :  1.21E+006  hours   (5.041E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0808          18.4         1000       
   Water     1.29            1.44e+003    1000       
   Soil      35.4            2.88e+003    1000       
   Sediment  63.3            1.3e+004     0          
     Persistence Time: 5.29e+003 hr

SimBioSys LASSO