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Found 1 result

Search term: ATVJXMYDOSMEPO (Found by InChIKey (skeleton match))

ChemSpider 2D Image | KN7525000 | C6H10O

KN7525000

  • Molecular FormulaC6H10O
  • Average mass98.143 Da
  • Monoisotopic mass98.073166 Da
  • ChemSpider ID13837797

More details:






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

1-Propene, 3,3'-oxybis- [ACD/Index Name]
209-174-4 [EINECS]
3-(Allyloxy)-1-propen [German] [ACD/IUPAC Name]
3-(Allyloxy)-1-propene [ACD/IUPAC Name]
3-(Allyloxy)-1-propène [French] [ACD/IUPAC Name]
3-(Allyloxy)prop-1-ene
3,3'-Oxybis(1-propene)
3,3'-Oxybis-1-propene
557-40-4 [RN]
allyl ether
More...

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

GI3WXY29NQ [DBID]
UNII-GI3WXY29NQ [DBID]
259470_ALDRICH [DBID]
AI3-02894 [DBID]
BRN 1736015 [DBID]
NSC 7619 [DBID]
NSC7619 [DBID]
UN 2360 [DBID]
UN2360 [DBID]
ZINC01683669 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      674 (estimated with error: 68) NIST Spectra mainlib_113120, replib_973, replib_19729
    • Retention Index (Normal Alkane):

      681.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 557404; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      678 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; CAS no: 557404; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Kulikova, S.N., GC-MS Analysis of Products of Reactions of Unsaturated Compounds with Dimethyl Disulfide for Determination of Position of Double Bonds C=C, Vestnik St. Petersburg University. Ser. phys-khim., , 1993, 59-69, In original 59-69.) NIST Spectra nist ri
      593 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 557404; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 96.0±9.0 °C at 760 mmHg
Vapour Pressure: 50.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.2±3.0 kJ/mol
Flash Point: -6.7±0.0 °C
Index of Refraction: 1.414
Molar Refractivity: 31.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.40
ACD/KOC (pH 5.5): 223.11
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.40
ACD/KOC (pH 7.4): 223.11
Polar Surface Area: 9 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 21.9±3.0 dyne/cm
Molar Volume: 124.1±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  93.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -78.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  55.1  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -6 deg C
    BP  (exp database):  94 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3728
       log Kow used: 1.76 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9.36e+004 mg/L (25 deg C)
        Exper. Ref:  SUZUKI,T (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5684.4 mg/L
    Wat Sol (Exper. database match) =  93600.00
       Exper. Ref:  SUZUKI,T (1991)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-003  atm-m3/mole
   Group Method:   9.52E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.909E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -1.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3535
   Biowin2 (Non-Linear Model)     :   0.1401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9736  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5576
   Biowin6 (MITI Non-Linear Model):   0.6491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1897
 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):  7.04E+003 Pa (52.8 mm Hg)
  Log Koa (Koawin est  ): 2.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.26E-010 
       Octanol/air (Koa) model:  2.32E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.54E-008 
       Mackay model           :  3.41E-008 
       Octanol/air (Koa) model:  1.85E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.9948 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.006 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 2.47E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.95
      Log Koc:  1.175 

 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 = 0.654 (BCF = 4.509)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.000952 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.62  hours
    Half-Life from Model Lake :      100.7  hours   (4.198 days)

 Removal In Wastewater Treatment:
    Total removal:              29.96  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.52  percent
    Total to Air:               28.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.28            2.97         1000       
   Water     53.8            360          1000       
   Soil      43.8            720          1000       
   Sediment  0.152           3.24e+003    0          
     Persistence Time: 133 hr




                    

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