ChemSpider 2D Image | 1-Hepten-1-one | C7H12O

1-Hepten-1-one

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID15354188

More details:

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

1-Hepten-1-on [German] [ACD/IUPAC Name]
1-Hepten-1-one [ACD/Index Name] [ACD/IUPAC Name]
1-Heptén-1-one [French] [ACD/IUPAC Name]
α-Heptenal
29381-66-6 [RN]
89723-55-7 [RN]
HEPT-1-EN-1-ONE

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

Density: 0.8±0.1 g/cm3
Boiling Point: 117.2±7.0 °C at 760 mmHg
Vapour Pressure: 17.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.6±3.0 kJ/mol
Flash Point: 20.8±13.3 °C
Index of Refraction: 1.409
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.76
ACD/KOC (pH 5.5): 696.45
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.76
ACD/KOC (pH 7.4): 696.45
Polar Surface Area: 17 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 15.5±3.0 dyne/cm
Molar Volume: 140.1±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  93.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  49.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2791
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  376.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.607E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8026
   Biowin2 (Non-Linear Model)     :   0.9630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2496  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9550  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5827
   Biowin6 (MITI Non-Linear Model):   0.7414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4692
 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):  6.29E+003 Pa (47.2 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E-010 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.72E-008 
       Mackay model           :  3.81E-008 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.1910 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.392 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.77E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.34
      Log Koc:  1.239 

 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 = 0.728 (BCF = 5.343)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.00261 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.319  hours
    Half-Life from Model Lake :      103.2  hours   (4.3 days)

 Removal In Wastewater Treatment:
    Total removal:              51.79  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.21  percent
    Total to Air:               50.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.09            2.77         1000       
   Water     67.3            360          1000       
   Soil      29.4            720          1000       
   Sediment  0.205           3.24e+003    0          
     Persistence Time: 97 hr

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