ChemSpider 2D Image | 1,5,7-Trimethyltetralin | C13H18

1,5,7-Trimethyltetralin

  • Molecular FormulaC13H18
  • Average mass174.282 Da
  • Monoisotopic mass174.140854 Da
  • ChemSpider ID461407

More details:






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

1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene
1,5,7-Triméthyl-1,2,3,4-tétrahydronaphtalène [French] [ACD/IUPAC Name]
1,5,7-Trimethyl-1,2,3,4-tetrahydronaphthalene [ACD/IUPAC Name]
1,5,7-Trimethyl-1,2,3,4-tetrahydronaphthalin [German] [ACD/IUPAC Name]
1,5,7-Trimethyltetralin
21693-55-0 [RN]
Naphthalene, 1,2,3,4-tetrahydro-1,5,7-trimethyl- [ACD/Index Name]
1,2,3,4-Tetrahydro-1,5,7-trimethylnaphthalene
1,3,5-trimethyl-5,6,7,8-tetrahydronaphthalene
Naphthaline, 1,2,3,4-tetrahydro, 1,5,7-trimethyl

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

  • Gas Chromatography
    • Retention Index (Kovats):

      1454 (estimated with error: 55) NIST Spectra mainlib_27664
    • Retention Index (Linear):

      1310 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 21693550; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Gomez, E.; Ledbetter, C.A.; Hartsell, P.L., Volatile compounds in apricot, plum, and their interspecific hybrids, J. Agric. Food Chem., 41(10), 1993, 1669-1676.) NIST Spectra nist ri
      1462 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; End time: 10 min; Start time: 5 min; CAS no: 21693550; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Riu-Aumatell, M.; Lopez-Tamames, E.; Buxaderas, S., Assessment of the Volatile Composition of Juices of Apricot, Peach, and Pear According to Two Pectolytic Treatments, J. Agric. Food Chem., 53, 2005, 7837-7843.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 258.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.6±0.8 kJ/mol
Flash Point: 105.7±14.5 °C
Index of Refraction: 1.520
Molar Refractivity: 57.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3777.75
ACD/KOC (pH 5.5): 12652.55
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3777.75
ACD/KOC (pH 7.4): 12652.55
Polar Surface Area: 0 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 188.8±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0183  (Modified Grain method)
    Subcooled liquid VP: 0.0237 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):  1.251
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-003  atm-m3/mole
   Group Method:   2.68E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.355E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -0.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8833
   Biowin2 (Non-Linear Model)     :   0.9449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5146  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2674
   Biowin6 (MITI Non-Linear Model):   0.2649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6211
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4862
     BioHC Half-Life (days)     :   3.0636

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.16 Pa (0.0237 mm Hg)
  Log Koa (Koawin est  ): 5.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E-007 
       Octanol/air (Koa) model:  2.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.43E-005 
       Mackay model           :  7.59E-005 
       Octanol/air (Koa) model:  1.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.2100 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.51E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8134
      Log Koc:  3.910 

 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 = 3.512 (BCF = 3248)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.00268 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.636  hours
    Half-Life from Model Lake :      128.5  hours   (5.356 days)

 Removal In Wastewater Treatment:
    Total removal:              89.47  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    82.93  percent
    Total to Air:                5.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.261           5.68         1000       
   Water     5.5             900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  33.2            8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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