ChemSpider 2D Image | 1-Ethoxy-4-(p-tolylethynyl)benzene | C17H16O

1-Ethoxy-4-(p-tolylethynyl)benzene

  • Molecular FormulaC17H16O
  • Average mass236.308 Da
  • Monoisotopic mass236.120117 Da
  • ChemSpider ID1014454

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

116903-46-9 [RN]
1-Ethoxy-4-(p-tolylethynyl)benzene
1-Ethoxy-4-[(4-methylphenyl)ethinyl]benzol [German] [ACD/IUPAC Name]
1-Ethoxy-4-[(4-methylphenyl)ethynyl]benzene [ACD/IUPAC Name]
1-Éthoxy-4-[(4-méthylphényl)éthynyl]benzène [French] [ACD/IUPAC Name]
1-ethoxy-4-[2-(4-methylphenyl)ethynyl]benzene
Benzene, 1-ethoxy-4-[2-(4-methylphenyl)ethynyl]- [ACD/Index Name]
Ethyl 4-[(4-methylphenyl)ethynyl]phenyl ether
1-(2-(4-Ethoxyphenyl)ethynyl)-4-methylbenzene
1-ethoxy-4-(2-(4-methylphenyl)ethynyl)benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 365.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.8±3.0 kJ/mol
    Flash Point: 172.3±21.7 °C
    Index of Refraction: 1.588
    Molar Refractivity: 74.4±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.69
    ACD/LogD (pH 5.5): 4.79
    ACD/BCF (pH 5.5): 2587.04
    ACD/KOC (pH 5.5): 9648.95
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 2587.04
    ACD/KOC (pH 7.4): 9648.95
    Polar Surface Area: 9 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 44.9±5.0 dyne/cm
    Molar Volume: 221.0±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000139 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):  1.14
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.173E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -3.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8216
   Biowin2 (Non-Linear Model)     :   0.9226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3614
   Biowin6 (MITI Non-Linear Model):   0.2216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1747
 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):  0.0185 Pa (0.000139 mm Hg)
  Log Koa (Koawin est  ): 8.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  0.000164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00581 
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  0.013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2214 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.718 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
      Half-Life =     2.653 Days (at 7E11 mol/cm3)
      Half-Life =     63.667 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0093 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.429E+004
      Log Koc:  4.646 

 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 = 3.260 (BCF = 1820)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      179.8  hours   (7.491 days)
    Half-Life from Model Lake :       2090  hours   (87.1 days)

 Removal In Wastewater Treatment:
    Total removal:              81.69  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.95  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.151           5.01         1000       
   Water     10.3            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  32              8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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