InChI=1/C26H50O4/c1-3-5-7-9-11-13-15-17-19-21-25(27)29-23-24-30-26(28)22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	62557
Empirical Formula:	C₂₆H₅₀O₄
Molecular Weight:	426.6728
Nominal Mass:	426 Da
Average Mass:	426.6728 Da
Monoisotopic Mass:	426.37091 Da

Systematic Name:

ethane-1,2-diyl didodecanoate

SMILES:

O=C(OCCOC(=O)CCCCCCCCCCC)CCCCCCCCCCC Copy

InChI:

InChI=1/C26H50O4/c1-3-5-7-9-11-13-15-17-19-21-25(27)29-23-24-30-26(28)22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3 Copy

InChIKey:

ZVUNTIMPQCQCAQ-UHFFFAOYAG

Std. InChI:

InChI=1S/C26H50O4/c1-3-5-7-9-11-13-15-17-19-21-25(27)29-23-24-30-26(28)22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3 Copy

Std. InChIKey:

ZVUNTIMPQCQCAQ-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	10.57	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	10.57	ACD/LogD (pH 7.4):	10.57
ACD/BCF (pH 5.5):	1000000	ACD/BCF (pH 7.4):	1000000
ACD/KOC (pH 5.5):	10000000	ACD/KOC (pH 7.4):	10000000
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	25	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.454	Molar Refractivity:	126.05 cm³
Molar Volume:	464.6 cm³	Polarizability:	49.97 10^-24cm³
Surface Tension:	33.2 dyne/cm	Density:	0.918 g/cm³
Flash Point:	231.9 °C	Enthalpy of Vaporization:	76.32 kJ/mol
Boiling Point:	495.6 °C at 760 mmHg	Vapour Pressure:	5.81E-10 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  10.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-007  (Modified Grain method)
    MP  (exp database):  56.6 deg C
    Subcooled liquid VP: 8.89E-007 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):  3.856e-006
       log Kow used: 10.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7485e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-004  atm-m3/mole
   Group Method:   5.87E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.596E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.23  (KowWin est)
  Log Kaw used:  -2.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1096
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1333  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2282  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2182
   Biowin6 (MITI Non-Linear Model):   0.9899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9570
 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):  0.000119 Pa (8.89E-007 mm Hg)
  Log Koa (Koawin est  ): 12.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0253 
       Octanol/air (Koa) model:  0.637 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.478 
       Mackay model           :  0.669 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6295 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.332 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.65E+005
      Log Koc:  5.823 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.241E-001  L/mol-sec
  Kb Half-Life at pH 8:      64.648  days   
  Kb Half-Life at pH 7:       1.770  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 10.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      22.71  hours
    Half-Life from Model Lake :        421  hours   (17.54 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.255           8.66         1000       
   Water     3.65            360          1000       
   Soil      29.6            720          1000       
   Sediment  66.5            3.24e+003    0          
     Persistence Time: 1.29e+003 hr

SimBioSys LASSO