ChemSpider 2D Image | UNII:1W2C40N125 | C26H48O4

UNII:1W2C40N125

  • Molecular FormulaC26H48O4
  • Average mass424.657 Da
  • Monoisotopic mass424.355255 Da
  • ChemSpider ID41111

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2-Ethyl-3-propyl-2-oxiranyl)methyl 8-(3-octyl-2-oxiranyl)octanoate [ACD/IUPAC Name]
(2-Ethyl-3-propyl-2-oxiranyl)methyl-8-(3-octyl-2-oxiranyl)octanoat [German] [ACD/IUPAC Name]
2-Oxiraneoctanoic acid, 3-octyl-, (2-ethyl-3-propyloxiranyl)methyl ester [ACD/Index Name]
8-(3-Octyl-2-oxiranyl)octanoate de (2-éthyl-3-propyl-2-oxiranyl)méthyle [French] [ACD/IUPAC Name]
UNII:1W2C40N125
(2-ETHYL-3-PROPYLOXIRAN-2-YL)METHYL 8-(3-OCTYLOXIRAN-2-YL)OCTANOATE
2,3-Epoxy-2-ethylhexyl 9,10-epoxyoctadecanoate
63907-12-0 [RN]
Octadecanoic acid, 9,10-epoxy-, 2,3-epoxy-2-ethylhexyl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 497.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 207.9±20.4 °C
Index of Refraction: 1.464
Molar Refractivity: 123.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 8.08
ACD/LogD (pH 5.5): 7.99
ACD/BCF (pH 5.5): 694179.31
ACD/KOC (pH 5.5): 528318.25
ACD/LogD (pH 7.4): 7.99
ACD/BCF (pH 7.4): 694179.31
ACD/KOC (pH 7.4): 528318.25
Polar Surface Area: 51 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 447.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-008  (Modified Grain method)
    Subcooled liquid VP: 4.7E-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):  9.752e-005
       log Kow used: 8.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016186 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-007  atm-m3/mole
   Group Method:   2.34E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.366E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.60  (KowWin est)
  Log Kaw used:  -4.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0507
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4698  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7911
   Biowin6 (MITI Non-Linear Model):   0.5739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1889
 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):  6.27E-005 Pa (4.7E-007 mm Hg)
  Log Koa (Koawin est  ): 13.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0479 
       Octanol/air (Koa) model:  4.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.634 
       Mackay model           :  0.793 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7597 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.041 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.713 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.75E+004
      Log Koc:  4.574 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.073E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.060  years  
  Kb Half-Life at pH 7:      10.597  years  

  Total Ka (acid-catalyzed) at 25 deg C :  4.304E-001  L/mol-sec
  Ka Half-Life at pH 7:     186.397  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.120 (BCF = 13.17)
       log Kow used: 8.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2130  hours   (88.75 days)
    Half-Life from Model Lake : 2.341E+004  hours   (975.4 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       0.0859          8.08         1000       
   Water     1.83            900          1000       
   Soil      30.8            1.8e+003     1000       
   Sediment  67.3            8.1e+003     0          
     Persistence Time: 3.29e+003 hr

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