ChemSpider 2D Image | TZ3300000 | C11H22O2

TZ3300000

  • Molecular FormulaC11H22O2
  • Average mass186.291 Da
  • Monoisotopic mass186.161987 Da
  • ChemSpider ID16246

More details:

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

2-{[(2-Ethylhexyl)oxy]methyl}oxiran [German] [ACD/IUPAC Name]
2-{[(2-Ethylhexyl)oxy]methyl}oxirane [ACD/IUPAC Name]
2-{[(2-Éthylhexyl)oxy]méthyl}oxirane [French] [ACD/IUPAC Name]
219-553-6 [EINECS]
2461-15-6 [RN]
2-Ethylhexyl Glycidyl Ether
MFCD00005141 [MDL number]
Oxirane, [[(2-ethylhexyl)oxy]methyl]-
Oxirane, 2-[[(2-ethylhexyl)oxy]methyl]- [ACD/Index Name]
TZ3300000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LU1UZ98B89 [DBID]
UNII:LU1UZ98B89 [DBID]
251747_ALDRICH [DBID]
BRN 1236919 [DBID]
CCRIS 2634 [DBID]
NCGC00091403-01 [DBID]
NSC 252154 [DBID]
NSC252154 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 259.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 96.7±0.0 °C
Index of Refraction: 1.445
Molar Refractivity: 54.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.80
ACD/KOC (pH 5.5): 1133.16
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.80
ACD/KOC (pH 7.4): 1133.16
Polar Surface Area: 22 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 204.1±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.174  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  148.9
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  654.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-005  atm-m3/mole
   Group Method:   2.50E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.865E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -3.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0726
   Biowin2 (Non-Linear Model)     :   0.0095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0685  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8285  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4397
   Biowin6 (MITI Non-Linear Model):   0.3909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2458
 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):  21.7 Pa (0.163 mm Hg)
  Log Koa (Koawin est  ): 6.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E-007 
       Octanol/air (Koa) model:  4.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.99E-006 
       Mackay model           :  1.1E-005 
       Octanol/air (Koa) model:  3.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2447 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.01E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.1
      Log Koc:  1.479 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.507E-003  L/mol-sec
  Ka Half-Life at pH 7:      87.596  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.588 (BCF = 38.69)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      60.15  hours   (2.506 days)
    Half-Life from Model Lake :      770.7  hours   (32.11 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.30  percent
    Total to Air:                0.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.843           8.49         1000       
   Water     24.9            360          1000       
   Soil      73.9            720          1000       
   Sediment  0.393           3.24e+003    0          
     Persistence Time: 452 hr

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