ChemSpider 2D Image | MFCD00089947 | C13H10O

MFCD00089947

  • Molecular FormulaC13H10O
  • Average mass182.218 Da
  • Monoisotopic mass182.073166 Da
  • ChemSpider ID3778849

More details:

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

129113-00-4 [RN]
2-Ethinyl-6-methoxynaphthalin [German] [ACD/IUPAC Name]
2-Éthynyl-6-méthoxynaphtalène [French] [ACD/IUPAC Name]
2-Ethynyl-6-methoxynaphthalene [ACD/IUPAC Name]
6-Ethynyl-2-naphthyl methyl ether
MFCD00089947
Naphthalene, 2-ethynyl-6-methoxy- [ACD/Index Name]
2-ethynyl-6-methoxy-naphthalene
2-Ethynyl-6-methoxynaphthalene 97
2-ETHYNYL-6-METHOXYNAPHTHALENE97
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

632635_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 313.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 138.9±16.1 °C
Index of Refraction: 1.621
Molar Refractivity: 57.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 408.21
ACD/KOC (pH 5.5): 2573.19
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 408.21
ACD/KOC (pH 7.4): 2573.19
Polar Surface Area: 9 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 164.2±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000463  (Modified Grain method)
    Subcooled liquid VP: 0.0016 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):  53.3
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.083E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -3.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7927
   Biowin2 (Non-Linear Model)     :   0.9352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7384  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4150
   Biowin6 (MITI Non-Linear Model):   0.3381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3619
 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):  0.213 Pa (0.0016 mm Hg)
  Log Koa (Koawin est  ): 7.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-005 
       Octanol/air (Koa) model:  2.91E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000508 
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  0.000233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.6691 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.080 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000816 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4093
      Log Koc:  3.612 

 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 = 2.008 (BCF = 101.8)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      117.1  hours   (4.879 days)
    Half-Life from Model Lake :       1391  hours   (57.94 days)

 Removal In Wastewater Treatment:
    Total removal:              13.80  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.28  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.267           6.11         1000       
   Water     17.6            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  1.34            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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