ChemSpider 2D Image | nerolin | C11H10O

nerolin

  • Molecular FormulaC11H10O
  • Average mass158.197 Da
  • Monoisotopic mass158.073166 Da
  • ChemSpider ID6852

More details:



Featured data source



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

202-213-6 [EINECS]
2-Méthoxynaphtalène [French] [ACD/IUPAC Name]
2-Methoxynaphthalene [ACD/IUPAC Name]
2-Methoxynaphthalin [German] [ACD/IUPAC Name]
2-Naphthol methyl ether
2-Naphthyl methyl ether
93-04-9 [RN]
L66J CO2 [WLN]
Methyl 2-naphthyl ether
Methyl naphthalen-2-yl ether
More...

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

148245_ALDRICH [DBID]
AF-676/00077048 [DBID]
AI3-21213 [DBID]
CCRIS 4620 [DBID]
HSDB 5281 [DBID]
NCGC00091343-01 [DBID]
NSC 147488 [DBID]
NSC 4171 [DBID]
NSC147488 [DBID]
NSC1486 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white powder Oxford University Chemical Safety Data (No longer updated) More details
      White shiny crystals, Intensely sweet, orange blossom Acacia-like aroma Food and Agriculture Organization of the United Nations 2-Methoxynaphthalene
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 > 5000 mg kg-1, SKN-RBT LD50 > 5000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A17650
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1421 (estimated with error: 68) NIST Spectra mainlib_228328, replib_118459, replib_155065, replib_109895
      1433.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 93049; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1407 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 93049; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 272.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 102.3±8.0 °C
Index of Refraction: 1.604
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 272.65
ACD/KOC (pH 5.5): 1927.59
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 272.65
ACD/KOC (pH 7.4): 1927.59
Polar Surface Area: 9 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 147.6±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) =  3.25
    Log Kow (Exper. database match) =  3.47
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00267  (Modified Grain method)
    MP  (exp database):  73.5 deg C
    BP  (exp database):  274 deg C
    Subcooled liquid VP: 0.00767 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):  75.88
       log Kow used: 3.47 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.606 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-005  atm-m3/mole
   Group Method:   3.01E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.324E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (exp database)
  Log Kaw used:  -2.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8041
   Biowin2 (Non-Linear Model)     :   0.9530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7914  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4947
   Biowin6 (MITI Non-Linear Model):   0.5354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2665
 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):  1.02 Pa (0.00767 mm Hg)
  Log Koa (Koawin est  ): 6.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E-006 
       Octanol/air (Koa) model:  5.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000106 
       Mackay model           :  0.000235 
       Octanol/air (Koa) model:  4.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1308
      Log Koc:  3.117 

 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 = 1.972 (BCF = 93.73)
       log Kow used: 3.47 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000301 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3.73  hours
    Half-Life from Model Lake :      146.2  hours   (6.09 days)

 Removal In Wastewater Treatment:
    Total removal:              22.53  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    11.49  percent
    Total to Air:               10.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.201           1.28         1000       
   Water     19              360          1000       
   Soil      80              720          1000       
   Sediment  0.793           3.24e+003    0          
     Persistence Time: 411 hr




                    

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