ChemSpider 2D Image | 1-(4-Methoxy-1-naphthyl)ethanone | C13H12O2

1-(4-Methoxy-1-naphthyl)ethanone

  • Molecular FormulaC13H12O2
  • Average mass200.233 Da
  • Monoisotopic mass200.083725 Da
  • ChemSpider ID218862

More details:

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

1-(4-Methoxy-1-naphthyl)ethanon [German] [ACD/IUPAC Name]
1-(4-Methoxy-1-naphthyl)ethanone [ACD/IUPAC Name]
1-(4-Méthoxy-1-naphtyl)éthanone [French] [ACD/IUPAC Name]
24764-66-7 [RN]
Ethanone, 1-(4-methoxy-1-naphthalenyl)- [ACD/Index Name]
MFCD00156696 [MDL number]
[24764-66-7] [RN]
1-(4-Methoxy-1-Naphthalenyl)ethanone
1-(4-Methoxy-1-Naphthalenyl)-Ethanone
1-(4-Methoxy-1-Naphthalenyl)ethanone (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC68821 [DBID]
ZINC01695308 [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: 366.2±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 174.3±13.9 °C
    Index of Refraction: 1.594
    Molar Refractivity: 60.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 133.84
    ACD/KOC (pH 5.5): 1158.31
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 133.84
    ACD/KOC (pH 7.4): 1158.31
    Polar Surface Area: 26 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 179.1±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000114  (Modified Grain method)
    Subcooled liquid VP: 0.000491 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):  137.1
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-008  atm-m3/mole
   Group Method:   6.14E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.191E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -5.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7910
   Biowin2 (Non-Linear Model)     :   0.8766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6761  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4795
   Biowin6 (MITI Non-Linear Model):   0.4160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1095
 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):  0.0655 Pa (0.000491 mm Hg)
  Log Koa (Koawin est  ): 8.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.58E-005 
       Octanol/air (Koa) model:  9.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00165 
       Mackay model           :  0.00365 
       Octanol/air (Koa) model:  0.00716 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2862 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  380.5
      Log Koc:  2.580 

 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 = 0.716 (BCF = 5.206)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1351  hours   (56.28 days)
    Half-Life from Model Lake : 1.485E+004  hours   (618.9 days)

 Removal In Wastewater Treatment:
    Total removal:               5.17  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.256           6.07         1000       
   Water     19.7            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.384           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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