ChemSpider 2D Image | 6-Methoxy-2-heptanonaphthone | C18H22O2

6-Methoxy-2-heptanonaphthone

  • Molecular FormulaC18H22O2
  • Average mass270.366 Da
  • Monoisotopic mass270.161987 Da
  • ChemSpider ID8237253

More details:

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

1-(6-METHOXY-2-NAPHTHALENYL)-1-HEPTANONE
1-(6-Methoxy-2-naphthyl)-1-heptanon [German] [ACD/IUPAC Name]
1-(6-Methoxy-2-naphthyl)-1-heptanone [ACD/IUPAC Name]
1-(6-methoxy-2-naphthyl)heptan-1-one
1-(6-Méthoxy-2-naphtyl)-1-heptanone [French] [ACD/IUPAC Name]
1-Heptanone, 1-(6-methoxy-2-naphthalenyl)- [ACD/Index Name]
53526-25-3 [RN]
6-Methoxy-2-heptanonaphthone
[53526-25-3] [RN]
1-(6-methoxynaphthalen-2-yl)heptan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 408.9±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 172.2±14.8 °C
    Index of Refraction: 1.555
    Molar Refractivity: 84.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.47
    ACD/LogD (pH 5.5): 5.42
    ACD/BCF (pH 5.5): 7799.91
    ACD/KOC (pH 5.5): 21259.25
    ACD/LogD (pH 7.4): 5.42
    ACD/BCF (pH 7.4): 7799.91
    ACD/KOC (pH 7.4): 21259.25
    Polar Surface Area: 26 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 261.6±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-006  (Modified Grain method)
    Subcooled liquid VP: 1.93E-005 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):  0.4571
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-007  atm-m3/mole
   Group Method:   3.46E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.245E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -5.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8660
   Biowin2 (Non-Linear Model)     :   0.9431
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8194  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7816  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5180
   Biowin6 (MITI Non-Linear Model):   0.4461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2973
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00257 Pa (1.93E-005 mm Hg)
  Log Koa (Koawin est  ): 10.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  0.0063 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0404 
       Mackay model           :  0.0853 
       Octanol/air (Koa) model:  0.335 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.6684 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.484 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8165
      Log Koc:  3.912 

 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 = 2.607 (BCF = 404.8)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      279.9  hours   (11.66 days)
    Half-Life from Model Lake :       3192  hours   (133 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.98  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.321           4.97         1000       
   Water     13.7            360          1000       
   Soil      50.9            720          1000       
   Sediment  35.1            3.24e+003    0          
     Persistence Time: 689 hr

    Click to predict properties on the Chemicalize site


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