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Search term: ZQAYBCWERYRAMF (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Ether, isopentyl methyl | C6H14O

Ether, isopentyl methyl

  • Molecular FormulaC6H14O
  • Average mass102.175 Da
  • Monoisotopic mass102.104462 Da
  • ChemSpider ID120216

More details:

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

1-Methoxy-3-methylbutan [German] [ACD/IUPAC Name]
1-Methoxy-3-methylbutane [ACD/IUPAC Name]
1-Méthoxy-3-méthylbutane [French] [ACD/IUPAC Name]
Butane, 1-methoxy-3-methyl- [ACD/Index Name]
Ether, isopentyl methyl
Methyl 3-methylbutyl ether
(CH3)2CHCH2CH2OCH3
1-Methoxy-isopentane
4-Methoxy-2-methylbutane
626-91-5 [RN]
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      629 (estimated with error: 68) NIST Spectra mainlib_333835, replib_62569

    • Retention Index (Normal Alkane):

      684 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 200 C; Start time: 2 min; CAS no: 626915; Active phase: HP-5; Data type: Normal alkane RI; Authors: Larsen, T.O.; Frisvad, J.C., Characterization of volatile metabolites from 47 Penicillium taxa, Mycol. Res., 99(10), 1995, 1153-1166.) NIST Spectra nist ri

    • Retention Index (Linear):

      693.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 626915; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) 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: 83.8±8.0 °C at 760 mmHg
Vapour Pressure: 82.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.1±3.0 kJ/mol
Flash Point: -5.7±10.2 °C
Index of Refraction: 1.386
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 17.08
ACD/KOC (pH 5.5): 265.35
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.08
ACD/KOC (pH 7.4): 265.35
Polar Surface Area: 9 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 21.1±3.0 dyne/cm
Molar Volume: 134.3±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  82.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -87.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  62.2  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  91 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2452
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-003  atm-m3/mole
   Group Method:   2.28E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.411E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -0.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3515
   Biowin2 (Non-Linear Model)     :   0.1334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9647  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4590
   Biowin6 (MITI Non-Linear Model):   0.5711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2262
 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):  7.96E+003 Pa (59.7 mm Hg)
  Log Koa (Koawin est  ): 2.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.77E-010 
       Octanol/air (Koa) model:  2.04E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.36E-008 
       Mackay model           :  3.02E-008 
       Octanol/air (Koa) model:  1.63E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5790 E-12 cm3/molecule-sec
      Half-Life =     0.734 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.19E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.53
      Log Koc:  1.098 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.808 (BCF = 6.421)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.00228 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.291  hours
    Half-Life from Model Lake :      98.84  hours   (4.118 days)

 Removal In Wastewater Treatment:
    Total removal:              48.68  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.33  percent
    Total to Air:               47.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.1            17.6         1000       
   Water     55.2            360          1000       
   Soil      31.5            720          1000       
   Sediment  0.187           3.24e+003    0          
     Persistence Time: 119 hr

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