ChemSpider 2D Image | 6-Methyl-2-naphthol | C11H10O

6-Methyl-2-naphthol

  • Molecular FormulaC11H10O
  • Average mass158.197 Da
  • Monoisotopic mass158.073166 Da
  • ChemSpider ID212280

More details:

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

17579-79-2 [RN]
2-Naphthalenol, 6-methyl- [ACD/Index Name]
6-Methyl-2-naphthol [ACD/IUPAC Name]
6-Methyl-2-naphthol [German] [ACD/IUPAC Name]
6-Méthyl-2-naphtol [French] [ACD/IUPAC Name]
6-methylnaphthalen-2-ol
[17579-79-2] [RN]
2-Amino-N,N-dimethylbenzamide [ACD/IUPAC Name]
2-Amino-N,N-dimethyl-benzamide
2-Naphthalenol, 6-methyl- (9CI)
More...

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

NSC51788 [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: 312.0±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.5±3.0 kJ/mol
    Flash Point: 151.3±11.1 °C
    Index of Refraction: 1.656
    Molar Refractivity: 50.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 155.41
    ACD/KOC (pH 5.5): 1289.05
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 154.71
    ACD/KOC (pH 7.4): 1283.17
    Polar Surface Area: 20 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 138.3±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00021  (Modified Grain method)
    Subcooled liquid VP: 0.000729 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):  457
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  407.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-008  atm-m3/mole
   Group Method:   4.88E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.565E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -5.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8427
   Biowin2 (Non-Linear Model)     :   0.9045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8311  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5907  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3965
   Biowin6 (MITI Non-Linear Model):   0.3717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0275
 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):  0.0972 Pa (0.000729 mm Hg)
  Log Koa (Koawin est  ): 8.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E-005 
       Octanol/air (Koa) model:  0.000173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00111 
       Mackay model           :  0.00246 
       Octanol/air (Koa) model:  0.0136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.8242 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4820
      Log Koc:  3.683 

 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 = 1.792 (BCF = 61.92)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.509E+004  hours   (628.8 days)
    Half-Life from Model Lake : 1.647E+005  hours   (6864 days)

 Removal In Wastewater Treatment:
    Total removal:               8.34  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.159           1.93         1000       
   Water     23.4            360          1000       
   Soil      75.8            720          1000       
   Sediment  0.619           3.24e+003    0          
     Persistence Time: 500 hr

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