ChemSpider 2D Image | 2249018 | C10H16O2

2249018

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID5026865
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R,2R,5R)-(+)-2-Hydroxy-3-pinanone
(1R,2R,5R)-2-Hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-on [German] [ACD/IUPAC Name]
(1R,2R,5R)-2-Hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one [ACD/IUPAC Name]
(1R,2R,5R)-2-Hydroxy-2,6,6-triméthylbicyclo[3.1.1]heptan-3-one [French] [ACD/IUPAC Name]
2249018
24047-72-1 [RN]
Bicyclo[3.1.1]heptan-3-one, 2-hydroxy-2,6,6-trimethyl-, (1R,2R,5R)- [ACD/Index Name]
(+)-(1R,2R,5R)-2-Hydroxy-3-pinanone
(1R,2R,5R)-(+)-2-Hydroxy-3-pinone
(1R,2r,5r)-2-hydroxy-3-pinanone
More...

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

ZINC00389859 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 245.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 56.0±6.0 kJ/mol
Flash Point: 104.5±15.2 °C
Index of Refraction: 1.503
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.72
ACD/KOC (pH 5.5): 202.71
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.72
ACD/KOC (pH 7.4): 202.71
Polar Surface Area: 37 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 155.5±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00195  (Modified Grain method)
    MP  (exp database):  38.5 deg C
    Subcooled liquid VP: 0.00258 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):  1726
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.501E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -3.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3064
   Biowin2 (Non-Linear Model)     :   0.0363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3807  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5302
   Biowin6 (MITI Non-Linear Model):   0.3948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6241
 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):  0.344 Pa (0.00258 mm Hg)
  Log Koa (Koawin est  ): 5.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-006 
       Octanol/air (Koa) model:  1.45E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000315 
       Mackay model           :  0.000697 
       Octanol/air (Koa) model:  1.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6723 E-12 cm3/molecule-sec
      Half-Life =     1.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.800 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000506 (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 = 1.166 (BCF = 14.67)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      70.99  hours   (2.958 days)
    Half-Life from Model Lake :      883.2  hours   (36.8 days)

 Removal In Wastewater Treatment:
    Total removal:               3.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.78  percent
    Total to Air:                0.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.24            29.6         1000       
   Water     23.7            900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  0.169           8.1e+003     0          
     Persistence Time: 890 hr




                    

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