InChI=1/C10H16O2/c1-4-6-10(12)8(3)7-9(11)5-2/h4,6-7,10,12H,5H2,1-3H3/b6-4+,8-7-

Molecular weight:	168.2328
Nominal mass:	168 Da
Average mass:	168.2328 Da
Monoisotopic mass:	168.11503 Da

Associated Data Sources and Commercial Suppliers

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Patents

ACD/LogP:	1.40	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2	ACD/LogD (pH 7.4):	2
ACD/BCF (pH 5.5):	15	ACD/BCF (pH 7.4):	15
ACD/KOC (pH 5.5):	244	ACD/KOC (pH 7.4):	244
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	5	Polar Surface Area:	37.3 Å²
Index of Refraction:	1.48	Molar Refractivity:	49.859 cm³
Molar Volume:	175.636 cm³	Polarizability:	19.766 10^-24cm³
Surface Tension:	32.633 dyne/cm	Density:	0.958 g/cm³
Flash Point:	124.261 °C	Enthalpy of Vaporization:	62.035 kJ/mol
Boiling Point:	295.036 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00144  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9089
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4999.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.507E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -6.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8330
   Biowin2 (Non-Linear Model)     :   0.7832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9649  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5091
   Biowin6 (MITI Non-Linear Model):   0.4950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0222
 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):  0.193 Pa (0.00145 mm Hg)
  Log Koa (Koawin est  ): 8.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-005 
       Octanol/air (Koa) model:  3.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00056 
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.00284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.0429 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 150.6429 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.897 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.852 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.393749 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    27.393749 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.516 (BCF = 3.281)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.185E+005  hours   (4936 days)
    Half-Life from Model Lake : 1.293E+006  hours   (5.386E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0548          0.77         1000       
   Water     33.2            360          1000       
   Soil      66.6            720          1000       
   Sediment  0.0826          3.24e+003    0          
     Persistence Time: 473 hr

Calculate properties at chemicalize.org

(4Z,7E)-6-hydroxy-5-methyl-nona-4,7-dien-3-one

Systematic name:

SMILES:

InChI:

InChIKey:

Std. InChI:

Std. InChIKey:

Associated Data Sources and Commercial Suppliers

Patents

Properties

Pharmacological Links

(4Z,7E)-6-hydroxy-5-methyl-non​a-4,7-dien-3-one

Systematic name:

SMILES:

InChI:

InChIKey:

Std. InChI:

Std. InChIKey:

Associated Data Sources and Commercial Suppliers

Patents

Properties

Pharmacological Links

(4Z,7E)-6-hydroxy-5-methyl-nona-4,7-dien-3-one