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ChemSpider 2D Image | tetralone | C10H10O

tetralone

  • Molecular FormulaC10H10O
  • Average mass146.186 Da
  • Monoisotopic mass146.073166 Da
  • ChemSpider ID10273

More details:

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

1(2H)-Naphthalenone, 3,4-dihydro- [ACD/Index Name]
1,2,3,4-Tetrahydro-1-naphthalenone
1,2,3,4-tetrahydronaphthalen-1-one
1-tetralone
249-394-8 [EINECS]
3,4-Dihydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
3,4-Dihydro-1(2H)-naphthalenone [ACD/IUPAC Name]
3,4-Dihydro-1(2H)-naphthalinon [German] [ACD/IUPAC Name]
3,4-dihydro-2H-naphthalen-1-one
3,4-dihydronaphthalen-1(2H)-one
More...

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

MFCD00001688 [DBID]
87661_FLUKA [DBID]
AI3-19569 [DBID]
BRN 0607374 [DBID]
c1042 [DBID]
CCRIS 4693 [DBID]
HSDB 5678 [DBID]
NSC 5171 [DBID]
NSC5171 [DBID]
T19003_ALDRICH [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22 Alfa Aesar A13303
      36 Alfa Aesar A13303
      CAUTION: May be harmful if swallowed Alfa Aesar A13303
      H302 Alfa Aesar A13303
      P264-P270-P301+P312-P330-P501a Alfa Aesar A13303
      Warning Alfa Aesar A13303
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13303
  • Gas Chromatography

    • Retention Index (Kovats):

      1338 (estimated with error: 57) NIST Spectra mainlib_190089, replib_151299, replib_232246, replib_249686
      1458 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 170 C; CAS no: 529340; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Arruda, A.C.; Heinzen, V.E.F.; Yunes, R.A., Relationship between Kovats retention indices and molecular connectivity indices of tetralones, coumarins and structurally related compounds, J. Chromatogr., 630, 1993, 251-256.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1358.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 529340; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 255.8±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 104.6±14.0 °C
Index of Refraction: 1.564
Molar Refractivity: 43.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.66
ACD/KOC (pH 5.5): 710.86
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.66
ACD/KOC (pH 7.4): 710.86
Polar Surface Area: 17 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 132.8±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0218  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  8 deg C
    BP  (exp database):  115 @ 6 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  474.9
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  996.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.34E-006  atm-m3/mole
   Group Method:   2.08E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.830E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -3.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7394
   Biowin2 (Non-Linear Model)     :   0.7421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7788  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4116
   Biowin6 (MITI Non-Linear Model):   0.4919
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2993
 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):  2.87 Pa (0.0215 mm Hg)
  Log Koa (Koawin est  ): 6.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-006 
       Octanol/air (Koa) model:  3.77E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.78E-005 
       Mackay model           :  8.37E-005 
       Octanol/air (Koa) model:  3.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9076 E-12 cm3/molecule-sec
      Half-Life =     0.981 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171.7
      Log Koc:  2.235 

 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 = 0.462 (BCF = 2.895)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      341.6  hours   (14.23 days)
    Half-Life from Model Lake :       3828  hours   (159.5 days)

 Removal In Wastewater Treatment:
    Total removal:               3.53  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.31  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.79            23.5         1000       
   Water     26.3            360          1000       
   Soil      71.7            720          1000       
   Sediment  0.216           3.24e+003    0          
     Persistence Time: 462 hr

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