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Search term: NQMUGNMMFTYOHK-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 774884 | C11H10O

774884

  • Molecular FormulaC11H10O
  • Average mass158.197 Da
  • Monoisotopic mass158.073166 Da
  • ChemSpider ID15805

More details:






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

1-methoxy naphthalene
1-Méthoxynaphtalène [French] [ACD/IUPAC Name]
1-Methoxynaphthalene [ACD/IUPAC Name]
1-Methoxynaphthalin [German] [ACD/IUPAC Name]
1-Methoxynapthalene
218-696-1 [EINECS]
2216-69-5 [RN]
57982-68-0 [RN]
774884
methoxynaphthalene
More...

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

DG2EOL57LF [DBID]
NSC 5530 [DBID]
154571_ALDRICH [DBID]
AI3-02144 [DBID]
AIDS017812 [DBID]
AIDS-017812 [DBID]
CCRIS 4693 [DBID]
NSC5530 [DBID]
UNII:DG2EOL57LF [DBID]
UNII-DG2EOL57LF [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Off white powder Novochemy [NC-30392]
      off-white powder Novochemy [NC-30392]
    • Safety:

      20/21/36/37/39 Novochemy [NC-30392]
      36/37/38 Novochemy [NC-30392]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B24825
      GHS07; GHS09 Novochemy [NC-30392]
      H304; H332 Novochemy [NC-30392]
      P261; P262 Biosynth Q-200124
      P332+P313; P305+P351+P338 Novochemy [NC-30392]
      R22 Novochemy [NC-30392]
      TBC SynQuest 2607-1-25
      Warning Novochemy [NC-30392]
  • Gas Chromatography
    • Retention Index (Kovats):

      1421 (estimated with error: 68) NIST Spectra mainlib_228327, replib_109894, replib_155703
    • Retention Index (Normal Alkane):

      1403 (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: 2216695; 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
      1434 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 2216695; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Basta, A.; Pavlovic, M.; Couladis, M.; Tzakou, O., Essential oil composition of the flowerheads of Chrysanthemum coronarium L. from Greece, Flavour Fragr. J., 22, 2007, 197-200.) NIST Spectra nist ri
    • Retention Index (Linear):

      2135 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 2216695; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Yoshimura, Y.; Yoshimura, T.; Noda, K.; Osajima, Y., Volatile flavor compounds of sweetened condensed milk, J. Food Sci., 66(6), 2001, 804-807.) 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: 268.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±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) =  3.45
       Exper. Ref:  Chem Inspect Test Inst (1992)

 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):  0.00975  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-10 deg C
    BP  (exp database):  269 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  78.92
       log Kow used: 3.45 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  10 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.606 mg/L
    Wat Sol (Exper. database match) =  10.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

 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]:  2.572E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (exp database)
  Log Kaw used:  -2.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.346
      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):  1.33 Pa (0.00996 mm Hg)
  Log Koa (Koawin est  ): 6.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E-006 
       Octanol/air (Koa) model:  5.45E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.16E-005 
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  4.36E-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): 0.000131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1335
      Log Koc:  3.126 

 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 = 1.957 (BCF = 90.47)
       log Kow used: 3.45 (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:              22.18  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    11.09  percent
    Total to Air:               10.93  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  0.764           3.24e+003    0          
     Persistence Time: 410 hr




                    

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