ChemSpider 2D Image | 1-Methoxy-4-[(1E)-4-phenyl-1-buten-3-yn-1-yl]benzene | C17H14O


  • Molecular FormulaC17H14O
  • Average mass234.292 Da
  • Monoisotopic mass234.104462 Da
  • ChemSpider ID1376533
  • Double-bond stereo - Double-bond stereo

More details:

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

1-Methoxy-4-[(1E)-4-phenyl-1-buten-3-in-1-yl]benzol [German] [ACD/IUPAC Name]
1-Methoxy-4-[(1E)-4-phenyl-1-buten-3-yn-1-yl]benzene [ACD/IUPAC Name]
1-Méthoxy-4-[(1E)-4-phényl-1-butén-3-yn-1-yl]benzène [French] [ACD/IUPAC Name]
Benzene, 1-methoxy-4-[(1E)-4-phenyl-1-buten-3-yn-1-yl]- [ACD/Index Name]
methyl 4-(4-phenyl-1-buten-3-ynyl)phenyl ether

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

AB-131/42301049 [DBID]
ZINC02077504 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 386.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 185.8±21.4 °C
Index of Refraction: 1.608
Molar Refractivity: 74.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3740.74
ACD/KOC (pH 5.5): 12563.68
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3740.74
ACD/KOC (pH 7.4): 12563.68
Polar Surface Area: 9 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 214.7±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000114 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):  1.993
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.088E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -3.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8960
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6453  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2971
   Biowin6 (MITI Non-Linear Model):   0.1471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1468
 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):  0.0152 Pa (0.000114 mm Hg)
  Log Koa (Koawin est  ): 8.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000197 
       Octanol/air (Koa) model:  0.000177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00708 
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  0.0139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.3368 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 128.2168 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.085 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.001 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.086000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.136000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.055 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    12.876 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0113 (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 = 3.051 (BCF = 1126)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      357.2  hours   (14.88 days)
    Half-Life from Model Lake :       4025  hours   (167.7 days)

 Removal In Wastewater Treatment:
    Total removal:              73.18  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.50  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0708          2            1000       
   Water     12.7            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  21.9            8.1e+003     0          
     Persistence Time: 1.33e+003 hr


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