ChemSpider 2D Image | 2-Methoxy-1-(1,7-octadiyn-1-yl)naphthalene | C19H18O

2-Methoxy-1-(1,7-octadiyn-1-yl)naphthalene

  • Molecular FormulaC19H18O
  • Average mass262.346 Da
  • Monoisotopic mass262.135773 Da
  • ChemSpider ID9474976

More details:

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

2-Methoxy-1-(1,7-octadiin-1-yl)naphthalin [German] [ACD/IUPAC Name]
2-Méthoxy-1-(1,7-octadiyn-1-yl)naphtalène [French] [ACD/IUPAC Name]
2-Methoxy-1-(1,7-octadiyn-1-yl)naphthalene [ACD/IUPAC Name]
Naphthalene, 2-methoxy-1-(1,7-octadiyn-1-yl)- [ACD/Index Name]
2-METHOXY-1-(OCTA-1,7-DIYN-1-YL)NAPHTHALENE
755005-65-3 [RN]
NAPHTHALENE, 2-METHOXY-1-(1,7-OCTADIYNYL)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 429.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 212.8±20.3 °C
Index of Refraction: 1.597
Molar Refractivity: 83.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5377.07
ACD/KOC (pH 5.5): 16289.84
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5377.07
ACD/KOC (pH 7.4): 16289.84
Polar Surface Area: 9 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 245.3±5.0 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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-006  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  0.249
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.400E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -4.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7546
   Biowin2 (Non-Linear Model)     :   0.8222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5613  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3742
   Biowin6 (MITI Non-Linear Model):   0.2197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4659
 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):  0.00237 Pa (1.78E-005 mm Hg)
  Log Koa (Koawin est  ): 9.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.00145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0437 
       Mackay model           :  0.0918 
       Octanol/air (Koa) model:  0.104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.7928 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.739 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.039000 E-17 cm3/molecule-sec
      Half-Life =    29.385 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0678 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.679E+005
      Log Koc:  5.225 

 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 = 3.726 (BCF = 5320)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      408.7  hours   (17.03 days)
    Half-Life from Model Lake :       4594  hours   (191.4 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.0723          3.46         1000       
   Water     5.41            900          1000       
   Soil      40.3            1.8e+003     1000       
   Sediment  54.2            8.1e+003     0          
     Persistence Time: 2.17e+003 hr

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