ChemSpider 2D Image | 1-(4-Methoxyphenyl)naphthalene | C17H14O

1-(4-Methoxyphenyl)naphthalene

  • Molecular FormulaC17H14O
  • Average mass234.292 Da
  • Monoisotopic mass234.104462 Da
  • ChemSpider ID9152585

More details:






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

1-(4-Méthoxyphényl)naphtalène [French] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)naphthalene [ACD/IUPAC Name]
1-(4-Methoxyphenyl)naphthalin [German] [ACD/IUPAC Name]
27331-33-5 [RN]
Naphthalene, 1-(4-methoxyphenyl)- [ACD/Index Name]
Anisole,p-1-naphthyl-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 372.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 149.4±11.3 °C
Index of Refraction: 1.626
Molar Refractivity: 75.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3603.46
ACD/KOC (pH 5.5): 12231.90
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3603.46
ACD/KOC (pH 7.4): 12231.90
Polar Surface Area: 9 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 212.8±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-006  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  1.507
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1263 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-006  atm-m3/mole
   Group Method:   2.39E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.523E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -4.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7679
   Biowin2 (Non-Linear Model)     :   0.8732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3011
   Biowin6 (MITI Non-Linear Model):   0.1716
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1152
 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):  0.00352 Pa (2.64E-005 mm Hg)
  Log Koa (Koawin est  ): 9.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000852 
       Octanol/air (Koa) model:  0.000257 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0299 
       Mackay model           :  0.0638 
       Octanol/air (Koa) model:  0.0201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7164 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0468 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.043E+004
      Log Koc:  4.703 

 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 = 3.161 (BCF = 1448)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      39.06  hours   (1.627 days)
    Half-Life from Model Lake :      554.5  hours   (23.1 days)

 Removal In Wastewater Treatment:
    Total removal:              78.11  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.20  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.169           4.78         1000       
   Water     10.9            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  25.6            8.1e+003     0          
     Persistence Time: 1.38e+003 hr




                    

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