ChemSpider 2D Image | (2E)-7-Phenyl-2-heptene-4,6-diynal | C13H8O

(2E)-7-Phenyl-2-heptene-4,6-diynal

  • Molecular FormulaC13H8O
  • Average mass180.202 Da
  • Monoisotopic mass180.057510 Da
  • ChemSpider ID10437983

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-7-Phenyl-2-hepten-4,6-diinal [German] [ACD/IUPAC Name]
(2E)-7-Phenyl-2-heptene-4,6-diynal [ACD/IUPAC Name]
(2E)-7-Phényl-2-heptène-4,6-diynal [French] [ACD/IUPAC Name]
2-Heptene-4,6-diynal, 7-phenyl-, (2E)- [ACD/Index Name]
13894-73-0 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 326.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 141.2±20.6 °C
Index of Refraction: 1.599
Molar Refractivity: 55.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.63
ACD/KOC (pH 5.5): 1157.02
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 133.63
ACD/KOC (pH 7.4): 1157.02
Polar Surface Area: 17 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 162.3±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) =  2.88
    Log Kow (Exper. database match) =  3.09
       Exper. Ref:  McLachlan,D et al. (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000121  (Modified Grain method)
    Subcooled liquid VP: 0.00088 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):  126.2
       log Kow used: 3.09 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  245.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.273E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (exp database)
  Log Kaw used:  -4.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0745
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8453  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7893  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6409
   Biowin6 (MITI Non-Linear Model):   0.6736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5526
 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):  0.117 Pa (0.00088 mm Hg)
  Log Koa (Koawin est  ): 7.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-005 
       Octanol/air (Koa) model:  1.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000923 
       Mackay model           :  0.00204 
       Octanol/air (Koa) model:  0.00135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.7618 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 111.1210 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.191 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.155 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.053000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.067000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    21.623 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    17.104 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1286
      Log Koc:  3.109 

 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 = 1.679 (BCF = 47.79)
       log Kow used: 3.09 (expkow database)

 Volatilization from Water:
    Henry LC:  4.38E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1796  hours   (74.83 days)
    Half-Life from Model Lake :  1.97E+004  hours   (821 days)

 Removal In Wastewater Treatment:
    Total removal:               6.55  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.234           2.37         1000       
   Water     25.1            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.497           3.24e+003    0          
     Persistence Time: 464 hr

Click to predict properties on the Chemicalize site


Advertisement