ChemSpider 2D Image | MFCD00506366 | C19H38O2

MFCD00506366

  • Molecular FormulaC19H38O2
  • Average mass298.504 Da
  • Monoisotopic mass298.287170 Da
  • ChemSpider ID55701

More details:

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

((Hexadecyloxy)methyl)oxirane
(Cetyloxymethyl)oxirane
15965-99-8 [RN]
2,3-Epoxypropyl hexadecyl ether
2-[(Hexadecyloxy)methyl]oxiran [German] [ACD/IUPAC Name]
2-[(Hexadecyloxy)methyl]oxirane [ACD/IUPAC Name]
2-[(Hexadécyloxy)méthyl]oxirane [French] [ACD/IUPAC Name]
240-104-5 [EINECS]
Cetyl glycidyl ether
glycidyl hexadecyl ether
More...

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

T11C352FYU [DBID]
UNII:T11C352FYU [DBID]
473642_ALDRICH [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: 384.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 121.9±19.9 °C
Index of Refraction: 1.457
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 7.80
ACD/LogD (pH 5.5): 7.40
ACD/BCF (pH 5.5): 246484.67
ACD/KOC (pH 5.5): 251778.20
ACD/LogD (pH 7.4): 7.40
ACD/BCF (pH 7.4): 246484.67
ACD/KOC (pH 7.4): 251778.20
Polar Surface Area: 22 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 335.8±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) =  6.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000253 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):  0.01389
       log Kow used: 6.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031655 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-004  atm-m3/mole
   Group Method:   3.30E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.521E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.97  (KowWin est)
  Log Kaw used:  -2.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0191
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8205  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6502
   Biowin6 (MITI Non-Linear Model):   0.6664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2596
 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):  0.0337 Pa (0.000253 mm Hg)
  Log Koa (Koawin est  ): 9.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E-005 
       Octanol/air (Koa) model:  0.000428 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0032 
       Mackay model           :  0.00706 
       Octanol/air (Koa) model:  0.0331 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8074 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.487 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00513 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4381
      Log Koc:  3.642 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  3.545E-003  L/mol-sec
  Ka Half-Life at pH 7:      61.947  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.169 (BCF = 1477)
       log Kow used: 6.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.000131 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.485  hours
    Half-Life from Model Lake :      248.3  hours   (10.35 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.262           6.97         1000       
   Water     4.22            360          1000       
   Soil      29.4            720          1000       
   Sediment  66.2            3.24e+003    0          
     Persistence Time: 1.18e+003 hr

Click to predict properties on the Chemicalize site


Advertisement