ChemSpider 2D Image | 6-Acetyltetralin | C12H14O

6-Acetyltetralin

  • Molecular FormulaC12H14O
  • Average mass174.239 Da
  • Monoisotopic mass174.104462 Da
  • ChemSpider ID63080

More details:






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

1-(5,6,7,8-Tétrahydro-2-naphtalényl)éthanone [French] [ACD/IUPAC Name]
1-(5,6,7,8-Tetrahydro-2-naphthalenyl)ethanone [ACD/IUPAC Name]
1-(5,6,7,8-Tetrahydro-2-naphthalinyl)ethanon [German] [ACD/IUPAC Name]
1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
212-266-7 [EINECS]
6-Acetyl tetralin
6-ACETYL-1,2,3,4-TETRAHYDRONAPHTHALENE
6-Acetyltetralin
774-55-0 [RN]
Ethanone, 1-(5,6,7,8-tetrahydro-2-naphthalenyl)- [ACD/Index Name]
More...

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

6L3DBR6DE6 [DBID]
MFCD00019710 [DBID]
AI3-10031 [DBID]
CCRIS 4693 [DBID]
NSC 5179 [DBID]
NSC5179 [DBID]
UNII:6L3DBR6DE6 [DBID]
UNII-6L3DBR6DE6 [DBID]
ZINC03846164 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 312.4±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 133.9±19.8 °C
Index of Refraction: 1.545
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 241.13
ACD/KOC (pH 5.5): 1765.29
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 241.13
ACD/KOC (pH 7.4): 1765.29
Polar Surface Area: 17 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 167.8±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00948  (Modified Grain method)
    Subcooled liquid VP: 0.0188 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):  135.3
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.681 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.606E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -2.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6714
   Biowin2 (Non-Linear Model)     :   0.5203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7916  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4094
   Biowin6 (MITI Non-Linear Model):   0.3498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3360
 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):  2.51 Pa (0.0188 mm Hg)
  Log Koa (Koawin est  ): 5.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-006 
       Octanol/air (Koa) model:  1.86E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.32E-005 
       Mackay model           :  9.57E-005 
       Octanol/air (Koa) model:  1.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.2482 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.580750 E-17 cm3/molecule-sec
      Half-Life =     0.120 Days (at 7E11 mol/cm3)
      Half-Life =      2.871 Hrs
   Fraction sorbed to airborne particulates (phi): 6.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  311.2
      Log Koc:  2.493 

 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 = 1.678 (BCF = 47.63)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.76  hours
    Half-Life from Model Lake :      337.2  hours   (14.05 days)

 Removal In Wastewater Treatment:
    Total removal:               8.46  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.33  percent
    Total to Air:                2.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.105           0.862        1000       
   Water     23.6            360          1000       
   Soil      75.8            720          1000       
   Sediment  0.467           3.24e+003    0          
     Persistence Time: 440 hr




                    

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