ChemSpider 2D Image | (1S,1'S,2'R)-1',1''-Dihydroxy-1,1':2',1''-ter(cyclohexan)-2-one | C18H30O3

(1S,1'S,2'R)-1',1''-Dihydroxy-1,1':2',1''-ter(cyclohexan)-2-one

  • Molecular FormulaC18H30O3
  • Average mass294.429 Da
  • Monoisotopic mass294.219482 Da
  • ChemSpider ID1460338

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,1'S,2'R)-1',1''-Dihydroxy-1,1':2',1''-ter(cyclohexan)-2-on [German] [ACD/IUPAC Name]
(1S,1'S,2'R)-1',1''-Dihydroxy-1,1':2',1''-ter(cyclohexan)-2-one [ACD/IUPAC Name]
(1S,1'S,2'R)-1',1''-Dihydroxy-1,1':2',1''-ter(cyclohexan)-2-one [French] [ACD/IUPAC Name]
[1,1':2',1''-Tercyclohexan]-2-one, 1',1''-dihydroxy-, (1S,1'S,2'R)- [ACD/Index Name]

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

ZINC02269705 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 453.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±6.0 kJ/mol
Flash Point: 242.1±25.2 °C
Index of Refraction: 1.561
Molar Refractivity: 82.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.30
ACD/KOC (pH 5.5): 533.42
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.30
ACD/KOC (pH 7.4): 533.42
Polar Surface Area: 58 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 254.0±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-009  (Modified Grain method)
    Subcooled liquid VP: 3.26E-008 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):  6.155
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2915.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-010  atm-m3/mole
   Group Method:   3.01E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.190E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -7.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2463
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1018  (months      )
   Biowin4 (Primary Survey Model) :   3.0938  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3705
   Biowin6 (MITI Non-Linear Model):   0.1784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7055
 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):  4.35E-006 Pa (3.26E-008 mm Hg)
  Log Koa (Koawin est  ): 11.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.69 
       Octanol/air (Koa) model:  0.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.906 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3477 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.68
      Log Koc:  1.687 

 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 = 2.304 (BCF = 201.6)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.524E+006  hours   (1.052E+005 days)
    Half-Life from Model Lake : 2.754E+007  hours   (1.147E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.0335          3.45         1000       
   Water     10.4            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  2.44            1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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