ChemSpider 2D Image | 6,7-Dimethoxy-2-tetralone | C12H14O3

6,7-Dimethoxy-2-tetralone

  • Molecular FormulaC12H14O3
  • Average mass206.238 Da
  • Monoisotopic mass206.094299 Da
  • ChemSpider ID530121

More details:

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

2(1H)-Naphthalenone, 3,4-dihydro-6,7-dimethoxy- [ACD/Index Name]
2472-13-1 [RN]
6,7-Dimethoxy-2-tetralone
6,7-Diméthoxy-3,4-dihydro-2(1H)-naphtalénone [French] [ACD/IUPAC Name]
6,7-Dimethoxy-3,4-dihydro-2(1H)-naphthalenone [ACD/IUPAC Name]
6,7-Dimethoxy-3,4-dihydro-2(1H)-naphthalinon [German] [ACD/IUPAC Name]
6,7-Dimethoxy-3,4-dihydronaphthalen-2(1H)-one
[2472-13-1] [RN]
6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-one
6,7-dimethoxy-1,3,4-trihydronaphthalen-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

229261_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC04203398 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 348.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 155.5±14.3 °C
Index of Refraction: 1.538
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 11.00
ACD/KOC (pH 5.5): 193.64
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 11.00
ACD/KOC (pH 7.4): 193.64
Polar Surface Area: 36 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 180.8±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000158  (Modified Grain method)
    Subcooled liquid VP: 0.000784 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):  1918
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  354.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.235E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -6.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0293
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4550  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5324
   Biowin6 (MITI Non-Linear Model):   0.5786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0866
 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):  0.105 Pa (0.000784 mm Hg)
  Log Koa (Koawin est  ): 8.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-005 
       Octanol/air (Koa) model:  3.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00104 
       Mackay model           :  0.00229 
       Octanol/air (Koa) model:  0.00249 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.1758 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.01
      Log Koc:  1.940 

 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 = 0.496 (BCF = 3.13)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.235E+005  hours   (5145 days)
    Half-Life from Model Lake : 1.347E+006  hours   (5.613E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.06            4.06         1000       
   Water     33.7            900          1000       
   Soil      66.2            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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