ChemSpider 2D Image | 1-Fluoro-7-methoxynaphthalene | C11H9FO

1-Fluoro-7-methoxynaphthalene

  • Molecular FormulaC11H9FO
  • Average mass176.187 Da
  • Monoisotopic mass176.063736 Da
  • ChemSpider ID9323140

More details:

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

13791-03-2 [RN]
1-Fluor-7-methoxynaphthalin [German] [ACD/IUPAC Name]
1-Fluoro-7-méthoxynaphtalène [French] [ACD/IUPAC Name]
1-Fluoro-7-methoxynaphthalene [ACD/IUPAC Name]
Naphthalene, 1-fluoro-7-methoxy- [ACD/Index Name]
[13791-03-2] [RN]
1-Fluoro-7-methoxy-Naphthalene
1-FLUORO-7-METHOXYNAPHTHALENE|1-FLUORO-7-METHOXYNAPHTHALENE
3-(3-Methoxyphenyl)propanal [ACD/IUPAC Name]
3-(3-Methoxyphenyl)propionaldehyde
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 272.3±13.0 °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: 102.5±12.1 °C
    Index of Refraction: 1.584
    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: 3.42
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 193.94
    ACD/KOC (pH 5.5): 1510.47
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 193.94
    ACD/KOC (pH 7.4): 1510.47
    Polar Surface Area: 9 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 37.2±3.0 dyne/cm
    Molar Volume: 151.8±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00894  (Modified Grain method)
    Subcooled liquid VP: 0.0133 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):  64.98
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-005  atm-m3/mole
   Group Method:   8.48E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.190E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -2.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0144
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6841  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4503
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3619
 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):  1.77 Pa (0.0133 mm Hg)
  Log Koa (Koawin est  ): 6.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-006 
       Octanol/air (Koa) model:  4.67E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.11E-005 
       Mackay model           :  0.000135 
       Octanol/air (Koa) model:  3.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.2100 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2162
      Log Koc:  3.335 

 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 = 90.52)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.000848 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.271  hours
    Half-Life from Model Lake :      136.1  hours   (5.67 days)

 Removal In Wastewater Treatment:
    Total removal:              34.08  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    10.34  percent
    Total to Air:               23.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.613           5.81         1000       
   Water     12.3            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.791           8.1e+003     0          
     Persistence Time: 744 hr

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