ChemSpider 2D Image | 1-naphthyl ether | C20H14O

1-naphthyl ether

  • Molecular FormulaC20H14O
  • Average mass270.325 Da
  • Monoisotopic mass270.104462 Da
  • ChemSpider ID205575

More details:

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

1,1'-Oxydinaphtalène [French] [ACD/IUPAC Name]
1,1'-Oxydinaphthalene [ACD/IUPAC Name]
1,1'-Oxydinaphthalin [German] [ACD/IUPAC Name]
1-naphthyl ether
Naphthalene, 1,1'-oxybis- [ACD/Index Name]
1-(1-Naphthyloxy)naphthalene
1-NAPHTHALEN-1-YLOXYNAPHTHALENE
607-52-3 [RN]
613-80-9 [RN]
6640-75-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC37201 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 450.0±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 226.1±15.8 °C
Index of Refraction: 1.702
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.67
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 16870.24
ACD/KOC (pH 5.5): 36928.39
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16870.24
ACD/KOC (pH 7.4): 36928.39
Polar Surface Area: 9 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 228.3±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-007  (Modified Grain method)
    MP  (exp database):  110 deg C
    Subcooled liquid VP: 2.1E-006 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):  0.004821
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-006  atm-m3/mole
   Group Method:   1.34E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.258E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -4.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7508
   Biowin2 (Non-Linear Model)     :   0.8051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5436  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2182
   Biowin6 (MITI Non-Linear Model):   0.0933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3219
 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):  0.00028 Pa (2.1E-006 mm Hg)
  Log Koa (Koawin est  ): 10.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.0135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.279 
       Mackay model           :  0.462 
       Octanol/air (Koa) model:  0.518 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.0144 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.37 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.301E+005
      Log Koc:  5.519 

 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 = 4.229 (BCF = 1.694e+004)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      720.1  hours   (30 days)
    Half-Life from Model Lake :       7993  hours   (333 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.50  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0385          2.35         1000       
   Water     2.85            900          1000       
   Soil      31.5            1.8e+003     1000       
   Sediment  65.6            8.1e+003     0          
     Persistence Time: 2.79e+003 hr

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