ChemSpider 2D Image | 6-Methoxy-?-tetralone | C11H12O2

6-Methoxy-?-tetralone

  • Molecular FormulaC11H12O2
  • Average mass176.212 Da
  • Monoisotopic mass176.083725 Da
  • ChemSpider ID13490

More details:

Featured data source
The Merck Index Online

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

1(2H)-Naphthalenone, 3,4-dihydro-6-methoxy- [ACD/Index Name]
1078-19-9 [RN]
1-Keto-6-methoxy-1,2,3,4-tetrahydronaphthalene
214-078-0 [EINECS]
3,4-Dihydro-6-methoxy-1(2H)-naphthalenone
6-Methoxy-?-tetralone
6-Methoxy-1,2,3,4-tetrahydro-1-naphthalenone
6-Methoxy-1-tetralone
6-Méthoxy-3,4-dihydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
6-Methoxy-3,4-dihydro-1(2H)-naphthalenone [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IA52U30635 [DBID]
MFCD00001695 [DBID]
AIDS017978 [DBID]
AIDS-017978 [DBID]
CCRIS 4693 [DBID]
M25589_ALDRICH [DBID]
NSC 41700 [DBID]
NSC41700 [DBID]
UNII:IA52U30635 [DBID]
UNII-IA52U30635 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 312.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 153.4±18.4 °C
Index of Refraction: 1.549
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.92
ACD/KOC (pH 5.5): 521.70
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.92
ACD/KOC (pH 7.4): 521.70
Polar Surface Area: 26 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 156.8±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00118  (Modified Grain method)
    MP  (exp database):  78 deg C
    Subcooled liquid VP: 0.00378 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):  295.1
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  565.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-007  atm-m3/mole
   Group Method:   1.69E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.272E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -4.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8571
   Biowin2 (Non-Linear Model)     :   0.9468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6543  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5097
   Biowin6 (MITI Non-Linear Model):   0.5800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1055
 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):  0.504 Pa (0.00378 mm Hg)
  Log Koa (Koawin est  ): 7.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E-006 
       Octanol/air (Koa) model:  7.66E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000215 
       Mackay model           :  0.000476 
       Octanol/air (Koa) model:  0.000612 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0306 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000345 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.2
      Log Koc:  2.087 

 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 = 0.524 (BCF = 3.342)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      461.2  hours   (19.22 days)
    Half-Life from Model Lake :       5143  hours   (214.3 days)

 Removal In Wastewater Treatment:
    Total removal:               3.82  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.219           4.58         1000       
   Water     21.5            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  0.249           8.1e+003     0          
     Persistence Time: 967 hr

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