ChemSpider 2D Image | 4-Benzyloxyphenyl acetylene | C15H12O

4-Benzyloxyphenyl acetylene

  • Molecular FormulaC15H12O
  • Average mass208.255 Da
  • Monoisotopic mass208.088821 Da
  • ChemSpider ID1230637

More details:

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

1-(Benzyloxy)-4-ethinylbenzol [German] [ACD/IUPAC Name]
1-(Benzyloxy)-4-ethynylbenzene [ACD/IUPAC Name]
1-(Benzyloxy)-4-éthynylbenzène [French] [ACD/IUPAC Name]
1-Ethynyl-4-benzyloxy benzene
4'-Benzyloxyphenyl acetylene
4-Benzyloxyphenyl acetylene
84284-70-8 [RN]
Benzene, 1-ethynyl-4-(phenylmethoxy)- [ACD/Index Name]
Benzyl 4-ethynylphenyl ether
MFCD01814885 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC01405437 [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: 328.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.8±3.0 kJ/mol
    Flash Point: 148.7±18.9 °C
    Index of Refraction: 1.597
    Molar Refractivity: 64.9±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 387.89
    ACD/KOC (pH 5.5): 2480.86
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 387.89
    ACD/KOC (pH 7.4): 2480.86
    Polar Surface Area: 9 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 45.9±5.0 dyne/cm
    Molar Volume: 190.4±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000166  (Modified Grain method)
    Subcooled liquid VP: 0.000682 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):  13.84
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.287E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -3.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9084
   Biowin2 (Non-Linear Model)     :   0.9837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7028  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3061
   Biowin6 (MITI Non-Linear Model):   0.2302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3661
 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):  0.0909 Pa (0.000682 mm Hg)
  Log Koa (Koawin est  ): 7.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E-005 
       Octanol/air (Koa) model:  1.19E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00119 
       Mackay model           :  0.00263 
       Octanol/air (Koa) model:  0.000952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7916 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.458 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): 0.00191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.483E+004
      Log Koc:  4.171 

 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 = 2.417 (BCF = 261.4)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        151  hours   (6.292 days)
    Half-Life from Model Lake :       1768  hours   (73.69 days)

 Removal In Wastewater Treatment:
    Total removal:              32.57  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.02  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.35            8.81         1000       
   Water     16.6            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  4.4             8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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