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dihexyl 2-(2-hexylperoxyethyl)-2-hydroxy-butanedioate

ChemSpider ID: 19202202
Molecular Formula: C₂₄H₄₆O₇
Average mass: 446.617798 Da
Monoisotopic mass: 446.324341 Da
Systematic name

dihexyl 2-(2-hexylperoxyethyl)-2-hydroxy-butanedioate
SMILES and InChIs

SMILES:

CCCCCCOOCCC(O)(CC(=O)OCCCCCC)C(=O)OCCCCCC Copied

Std. InChI:

InChI=1S/C24H46O7/c1-4-7-10-13-17-28-22(25)21-24(27,23(26)29-18-14-11-8-5-2)16-20-31-30-19-15-12-9-6-3/h27H,4-21H2,1-3H3 Copied

Std. InChIKey:

DZUGIYAGDNLLAE-UHFFFAOYSA-N Copied
Cite this record
CSID:19202202, http://www.chemspider.com/Chemical-Structure.19202202.html (accessed 20:26, May 24, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	8.839	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	8.84	ACD/LogD (pH 7.4):	8.84
ACD/BCF (pH 5.5):	1000000.00	ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 5.5):	1532059.00	ACD/KOC (pH 7.4):	1532012.00
#H bond acceptors:	7	#H bond donors:	1
#Freely Rotating Bonds:	25	Polar Surface Area:	91.29 Å²
Index of Refraction:	1.463	Molar Refractivity:	121.778 cm³
Molar Volume:	441.941 cm³	Polarizability:	48.277 10^-24cm³
Surface Tension:	36.6800003051758 dyne/cm	Density:	1.011 g/cm³
Flash Point:	158.561 °C	Enthalpy of Vaporization:	91.082 kJ/mol
Boiling Point:	518.83 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  0.004654
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.515E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  -4.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0246
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1755  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3150  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0292
   Biowin6 (MITI Non-Linear Model):   0.9378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1215
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.25E-007 Pa (2.44E-009 mm Hg)
  Log Koa (Koawin est  ): 11.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22 
       Octanol/air (Koa) model:  0.222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2454 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.885E+004
      Log Koc:  4.460 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.204E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.677  years  
  Kb Half-Life at pH 7:      26.773  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.216 (BCF = 1644)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3905  hours   (162.7 days)
    Half-Life from Model Lake : 4.278E+004  hours   (1783 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.22            9.09         1000       
   Water     3.91            360          1000       
   Soil      32.7            720          1000       
   Sediment  63.2            3.24e+003    0          
     Persistence Time: 1.3e+003 hr