ChemSpider 2D Image | 4-(Phenylethynyl)benzaldehyde | C15H10O

4-(Phenylethynyl)benzaldehyde

  • Molecular FormulaC15H10O
  • Average mass206.239 Da
  • Monoisotopic mass206.073166 Da
  • ChemSpider ID530179

More details:

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

4-(2-phenylethynyl)benzaldehyde
4-(Phenylethinyl)benzaldehyd [German] [ACD/IUPAC Name]
4-(Phenylethynyl)benzaldehyde [ACD/IUPAC Name]
4-(Phényléthynyl)benzaldéhyde [French] [ACD/IUPAC Name]
57341-98-7 [RN]
Benzaldehyde, 4-(2-phenylethynyl)- [ACD/Index Name]
Benzaldehyde, 4-(phenylethynyl)-
(4-phenylethynyl)benzaldehyde
[57341-98-7] [RN]
4-​(phenylethynyl)​benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD00114585 [DBID]
ZINC02159115 [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: 364.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 159.8±18.1 °C
Index of Refraction: 1.627
Molar Refractivity: 63.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 546.08
ACD/KOC (pH 5.5): 3169.07
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 546.08
ACD/KOC (pH 7.4): 3169.07
Polar Surface Area: 17 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 179.8±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000191 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):  25.95
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.594E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -5.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0621
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7877  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7517  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5839
   Biowin6 (MITI Non-Linear Model):   0.5978
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3180
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0255 Pa (0.000191 mm Hg)
  Log Koa (Koawin est  ): 8.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  0.000228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00424 
       Mackay model           :  0.00934 
       Octanol/air (Koa) model:  0.0179 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.4154 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.826 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): 0.00679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4113
      Log Koc:  3.614 

 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 = 2.181 (BCF = 151.6)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5800  hours   (241.7 days)
    Half-Life from Model Lake :  6.34E+004  hours   (2642 days)

 Removal In Wastewater Treatment:
    Total removal:              19.75  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.408           5.19         1000       
   Water     22.8            360          1000       
   Soil      75.1            720          1000       
   Sediment  1.67            3.24e+003    0          
     Persistence Time: 505 hr

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