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4-Hydroxypiperitone

ChemSpider ID: 10260779
Molecular Formula: C₁₀H₁₆O₂
Average mass: 168.232803 Da
Monoisotopic mass: 168.115036 Da
Systematic name

6-Hydroxy-6-isopropyl-3-methyl-2-cyclohexen-1-one
SMILES and InChIs

SMILES:

CC(C)C1(O)CCC(\C)=C/C1=O Copied

Std. InChI:

InChI=1S/C10H16O2/c1-7(2)10(12)5-4-8(3)6-9(10)11/h6-7,12H,4-5H2,1-3H3 Copied

Std. InChIKey:

JQBSYDHRTYUYCA-UHFFFAOYSA-N Copied
Cite this record
CSID:10260779, http://www.chemspider.com/Chemical-Structure.10260779.html (accessed 05:15, May 25, 2013) Copied

Names and Identifiers

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.117	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.12	ACD/LogD (pH 7.4):	1.12
ACD/BCF (pH 5.5):	4.16	ACD/BCF (pH 7.4):	4.16
ACD/KOC (pH 5.5):	96.55	ACD/KOC (pH 7.4):	96.55
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	2	Polar Surface Area:	37.3 Å²
Index of Refraction:	1.499	Molar Refractivity:	47.469 cm³
Molar Volume:	161.757 cm³	Polarizability:	18.818 10^-24cm³
Surface Tension:	37.867000579834 dyne/cm	Density:	1.04 g/cm³
Flash Point:	113.69 °C	Enthalpy of Vaporization:	59.296 kJ/mol
Boiling Point:	272.438 °C at 760 mmHg	Vapour Pressure:	0.00100000004749745 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000735  (Modified Grain method)
    Subcooled liquid VP: 0.00142 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):  1520
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  269.91 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 :   1.37E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -3.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4904
   Biowin2 (Non-Linear Model)     :   0.1742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5928  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4294  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3932
   Biowin6 (MITI Non-Linear Model):   0.3456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6082
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.189 Pa (0.00142 mm Hg)
  Log Koa (Koawin est  ): 5.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-005 
       Octanol/air (Koa) model:  1.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000572 
       Mackay model           :  0.00127 
       Octanol/air (Koa) model:  1.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.0158 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.395 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000919 (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 = 1.216 (BCF = 16.45)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      56.76  hours   (2.365 days)
    Half-Life from Model Lake :      727.9  hours   (30.33 days)

 Removal In Wastewater Treatment:
    Total removal:               3.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.95  percent
    Total to Air:                0.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.097           1.59         1000       
   Water     22.9            900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 883 hr