ChemSpider 2D Image | disparlure | C19H38O

disparlure

  • Molecular FormulaC19H38O
  • Average mass282.504 Da
  • Monoisotopic mass282.292267 Da
  • ChemSpider ID178482

More details:

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

(2S-cis)-7,8-epoxy-2-methyloctadecane
(Z)-7,8-Epoxy-2-methyloctadecane
260-747-5 [EINECS]
2-Decyl-3-(5-methylhexyl)oxiran [German] [ACD/IUPAC Name]
2-Decyl-3-(5-methylhexyl)oxirane [ACD/IUPAC Name]
2-Décyl-3-(5-méthylhexyl)oxirane [French] [ACD/IUPAC Name]
2-Methyl-7,8-epoxyoctadecane
2-Methyl-cis-7,8-epoxyoctadecane
57457-72-4 [RN]
7,8-Epoxy-2-methyloctadecane
More...

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

1FU18G2315 [DBID]
A5ZD42XF7G [DBID]
E5FWS893X3 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1898 (estimated with error: 68) NIST Spectra mainlib_291882, replib_130914, replib_130421, replib_238106

    • Retention Index (Linear):

      2028 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 29804226; Active phase: DB-5; Data type: Linear RI; Authors: Gries R.; Khaskin G.; Schaefer P.; Hahn R.; Gotoh T.; Gries G., (7R,8S)-cis-7,8-epoxy-2-methyloctadec-17-ene: A novel trace component from the sex pheromone gland of gypsy moth, Lymantria dispar, J. Chem. Ecol., 31(1), 2005, 49-62.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 340.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 139.7±15.9 °C
Index of Refraction: 1.449
Molar Refractivity: 89.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 8.59
ACD/LogD (pH 5.5): 8.15
ACD/BCF (pH 5.5): 925672.50
ACD/KOC (pH 5.5): 649170.63
ACD/LogD (pH 7.4): 8.15
ACD/BCF (pH 7.4): 925672.50
ACD/KOC (pH 7.4): 649170.63
Polar Surface Area: 13 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 334.4±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) =  8.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000342  (Modified Grain method)
    Subcooled liquid VP: 0.000847 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):  0.001939
       log Kow used: 8.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-002  atm-m3/mole
   Group Method:   6.14E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.556E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.08  (KowWin est)
  Log Kaw used:  -0.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3741
   Biowin2 (Non-Linear Model)     :   0.0699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8645  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4910
   Biowin6 (MITI Non-Linear Model):   0.3883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2733
 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):  0.113 Pa (0.000847 mm Hg)
  Log Koa (Koawin est  ): 8.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E-005 
       Octanol/air (Koa) model:  4.84E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000959 
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  0.00386 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7096 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.437E+004
      Log Koc:  4.536 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.271E-001  L/mol-sec
  Ka Half-Life at pH 7:     187.803  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.827 (BCF = 67.08)
       log Kow used: 8.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.0149 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.781  hours
    Half-Life from Model Lake :      160.4  hours   (6.682 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.395           11.8         1000       
   Water     3.77            360          1000       
   Soil      28.1            720          1000       
   Sediment  67.8            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

Click to predict properties on the Chemicalize site


Advertisement