ChemSpider 2D Image | (2Z)-5-(4-Chlorophenyl)-3-phenyl-2-penten-4-ynal | C17H11ClO

(2Z)-5-(4-Chlorophenyl)-3-phenyl-2-penten-4-ynal

  • Molecular FormulaC17H11ClO
  • Average mass266.722 Da
  • Monoisotopic mass266.049835 Da
  • ChemSpider ID8929592

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-5-(4-Chlorophenyl)-3-phenyl-2-penten-4-ynal [ACD/IUPAC Name]
(2Z)-5-(4-Chlorophényl)-3-phényl-2-pentén-4-ynal [French] [ACD/IUPAC Name]
(2Z)-5-(4-Chlorphenyl)-3-phenyl-2-penten-4-inal [German] [ACD/IUPAC Name]
2-Penten-4-ynal, 5-(4-chlorophenyl)-3-phenyl-, (2Z)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 412.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 234.7±19.9 °C
Index of Refraction: 1.633
Molar Refractivity: 77.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2312.85
ACD/KOC (pH 5.5): 8905.40
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2312.85
ACD/KOC (pH 7.4): 8905.40
Polar Surface Area: 17 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 217.0±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-006  (Modified Grain method)
    Subcooled liquid VP: 1.86E-005 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):  2.773
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.557E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -6.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8509
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4475  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4163
   Biowin6 (MITI Non-Linear Model):   0.1765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1578
 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):  0.00248 Pa (1.86E-005 mm Hg)
  Log Koa (Koawin est  ): 10.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.0101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0419 
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  0.448 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.7885 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.589 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.372000 E-17 cm3/molecule-sec
      Half-Life =     3.081 Days (at 7E11 mol/cm3)
      Half-Life =     73.935 Hrs
   Fraction sorbed to airborne particulates (phi): 0.065 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.313E+004
      Log Koc:  4.364 

 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 = 2.760 (BCF = 575.2)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.225E+004  hours   (2177 days)
    Half-Life from Model Lake : 5.702E+005  hours   (2.376E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0615          3.05         1000       
   Water     12.8            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  9.37            8.1e+003     0          
     Persistence Time: 1.47e+003 hr

Click to predict properties on the Chemicalize site


Advertisement