ChemSpider 2D Image | 1,2-Heptadien-5-yn-4-one | C7H6O

1,2-Heptadien-5-yn-4-one

  • Molecular FormulaC7H6O
  • Average mass106.122 Da
  • Monoisotopic mass106.041862 Da
  • ChemSpider ID9226762

More details:






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

1,2-Heptadien-5-in-4-on [German] [ACD/IUPAC Name]
1,2-Heptadien-5-yn-4-one [ACD/Index Name] [ACD/IUPAC Name]
1,2-Heptadién-5-yn-4-one [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 169.0±23.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 57.1±19.6 °C
Index of Refraction: 1.457
Molar Refractivity: 32.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.49
ACD/KOC (pH 5.5): 212.11
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.49
ACD/KOC (pH 7.4): 212.11
Polar Surface Area: 17 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 17.3±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.397e+004
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1950.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.639E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -3.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7039
   Biowin2 (Non-Linear Model)     :   0.7405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9422  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5331
   Biowin6 (MITI Non-Linear Model):   0.5988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1441
 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):  444 Pa (3.33 mm Hg)
  Log Koa (Koawin est  ): 4.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76E-009 
       Octanol/air (Koa) model:  1.42E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.44E-007 
       Mackay model           :  5.41E-007 
       Octanol/air (Koa) model:  1.14E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4360 E-12 cm3/molecule-sec
      Half-Life =     0.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.281 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.018000 E-17 cm3/molecule-sec
      Half-Life =    63.667 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.92E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.58
      Log Koc:  1.025 

 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 = 0.115 (BCF = 1.304)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      125.4  hours   (5.226 days)
    Half-Life from Model Lake :       1455  hours   (60.61 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.59            12.5         1000       
   Water     43.3            360          1000       
   Soil      55              720          1000       
   Sediment  0.0878          3.24e+003    0          
     Persistence Time: 352 hr




                    

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