ChemSpider 2D Image | 5-Methoxy-1,1-dimethyl-1,2,3,4-tetrahydronaphthalene | C13H18O

5-Methoxy-1,1-dimethyl-1,2,3,4-tetrahydronaphthalene

  • Molecular FormulaC13H18O
  • Average mass190.281 Da
  • Monoisotopic mass190.135757 Da
  • ChemSpider ID231694

More details:






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

5-Méthoxy-1,1-diméthyl-1,2,3,4-tétrahydronaphtalène [French] [ACD/IUPAC Name]
5-Methoxy-1,1-dimethyl-1,2,3,4-tetrahydronaphthalene [ACD/IUPAC Name]
5-Methoxy-1,1-dimethyl-1,2,3,4-tetrahydronaphthalin [German] [ACD/IUPAC Name]
Naphthalene, 1,2,3,4-tetrahydro-5-methoxy-1,1-dimethyl- [ACD/Index Name]
1,2,3,4-tetrahydro-5-Methoxy-1,1-diMethylnaphthalene
33214-70-9 [RN]
5,5-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl methyl ether
5,5-dimethyl-5,6,7,8-tetrahydronaphthalen-1-ylmethylether
5-methoxy-1,1-dimethyl-tetralin
8-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC98394 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 277.5±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 106.1±12.8 °C
Index of Refraction: 1.506
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1211.65
ACD/KOC (pH 5.5): 5606.34
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1211.65
ACD/KOC (pH 7.4): 5606.34
Polar Surface Area: 9 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 198.7±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00763  (Modified Grain method)
    Subcooled liquid VP: 0.0151 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):  3.144
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-004  atm-m3/mole
   Group Method:   1.81E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.076E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -1.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6596
   Biowin2 (Non-Linear Model)     :   0.8036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4336  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4185
   Biowin6 (MITI Non-Linear Model):   0.3825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2070
 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):  2.01 Pa (0.0151 mm Hg)
  Log Koa (Koawin est  ): 6.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-006 
       Octanol/air (Koa) model:  9.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-005 
       Mackay model           :  0.000119 
       Octanol/air (Koa) model:  7.35E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.8582 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.65E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3279
      Log Koc:  3.516 

 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 = 3.080 (BCF = 1203)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.00181 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.854  hours
    Half-Life from Model Lake :      135.9  hours   (5.662 days)

 Removal In Wastewater Treatment:
    Total removal:              80.05  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    67.88  percent
    Total to Air:               11.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.263           4.08         1000       
   Water     7.59            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  14.3            8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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