ChemSpider 2D Image | 6-methoxytetralin | C11H14O

6-methoxytetralin

  • Molecular FormulaC11H14O
  • Average mass162.228 Da
  • Monoisotopic mass162.104462 Da
  • ChemSpider ID67006

More details:

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

1,2,3,4-Tetrahydro-6-methoxynaphthalene
1730-48-9 [RN]
217-049-0 [EINECS]
6-Méthoxy-1,2,3,4-tétrahydronaphtalène [French] [ACD/IUPAC Name]
6-METHOXY-1,2,3,4-TETRAHYDRONAPHTHALENE [ACD/IUPAC Name]
6-Methoxy-1,2,3,4-tetrahydronaphthalin [German] [ACD/IUPAC Name]
6-methoxytetralin
Methyl 5,6,7,8-tetrahydronaphthalen-2-yl ether
Naphthalene, 1,2,3,4-tetrahydro-6-methoxy- [ACD/Index Name]
[1730-48-9] [RN]
More...

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

D0XG2UMZ29 [DBID]
183253_ALDRICH [DBID]
NSC 28470 [DBID]
NSC28470 [DBID]
UNII:D0XG2UMZ29 [DBID]
UNII-D0XG2UMZ29 [DBID]
ZINC03861327 [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: 278.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 105.9±12.8 °C
Index of Refraction: 1.533
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 345.96
ACD/KOC (pH 5.5): 2285.83
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 345.96
ACD/KOC (pH 7.4): 2285.83
Polar Surface Area: 9 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 160.3±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0911  (Modified Grain method)
    Subcooled liquid VP: 0.0965 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):  150.1
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  797.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.73E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.296E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -0.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3230
   Biowin2 (Non-Linear Model)     :   0.0615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8320  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3289
   Biowin6 (MITI Non-Linear Model):   0.2290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2014
 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):  12.9 Pa (0.0965 mm Hg)
  Log Koa (Koawin est  ): 3.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-007 
       Octanol/air (Koa) model:  8.65E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.42E-006 
       Mackay model           :  1.87E-005 
       Octanol/air (Koa) model:  6.92E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.8858 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.183 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.443750 E-17 cm3/molecule-sec
      Half-Life =     0.100 Days (at 7E11 mol/cm3)
      Half-Life =      2.403 Hrs
   Fraction sorbed to airborne particulates (phi): 1.35E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  189.8
      Log Koc:  2.278 

 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 = 1.688 (BCF = 48.77)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.00873 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.385  hours
    Half-Life from Model Lake :      121.9  hours   (5.08 days)

 Removal In Wastewater Treatment:
    Total removal:              78.03  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     3.87  percent
    Total to Air:               74.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.474           0.692        1000       
   Water     40.9            360          1000       
   Soil      57.8            720          1000       
   Sediment  0.826           3.24e+003    0          
     Persistence Time: 153 hr

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