ChemSpider 2D Image | (2E)-2-Hepten-4-ynal | C7H8O

(2E)-2-Hepten-4-ynal

  • Molecular FormulaC7H8O
  • Average mass108.138 Da
  • Monoisotopic mass108.057518 Da
  • ChemSpider ID558312
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Hepten-4-inal [German] [ACD/IUPAC Name]
(2E)-2-Hepten-4-ynal [ACD/IUPAC Name]
(2E)-2-Heptén-4-ynal [French] [ACD/IUPAC Name]
(2E)-Hept-2-en-4-ynal
2-Hepten-4-ynal, (2E)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 172.2±23.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 56.1±17.6 °C
Index of Refraction: 1.465
Molar Refractivity: 32.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.15
ACD/KOC (pH 5.5): 195.62
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.15
ACD/KOC (pH 7.4): 195.62
Polar Surface Area: 17 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 118.3±3.0 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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7620
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17224 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.129E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -3.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9807
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9825  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8884  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8640
   Biowin6 (MITI Non-Linear Model):   0.9342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7580
 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):  137 Pa (1.03 mm Hg)
  Log Koa (Koawin est  ): 4.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-008 
       Octanol/air (Koa) model:  1.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-007 
       Mackay model           :  1.75E-006 
       Octanol/air (Koa) model:  1.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.8581 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  69.2173 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.949 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.854 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.017000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.031000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    67.412 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    36.968 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.27E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.97
      Log Koc:  1.505 

 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 = 0.347 (BCF = 2.221)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      62.25  hours   (2.594 days)
    Half-Life from Model Lake :      766.3  hours   (31.93 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.574           3.89         1000       
   Water     40.6            360          1000       
   Soil      58.8            720          1000       
   Sediment  0.0903          3.24e+003    0          
     Persistence Time: 353 hr




                    

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