ChemSpider 2D Image | 6-(2-Hydroxy-2-propanyl)-2,2,6-trimethyltetrahydro-2H-pyran-3-carboxylic acid | C12H22O4

6-(2-Hydroxy-2-propanyl)-2,2,6-trimethyltetrahydro-2H-pyran-3-carboxylic acid

  • Molecular FormulaC12H22O4
  • Average mass230.301 Da
  • Monoisotopic mass230.151810 Da
  • ChemSpider ID2031815

More details:






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

2H-Pyran-3-carboxylic acid, tetrahydro-6-(1-hydroxy-1-methylethyl)-2,2,6-trimethyl- [ACD/Index Name]
6-(2-Hydroxy-2-propanyl)-2,2,6-trimethyltetrahydro-2H-pyran-3-carbonsäure [German] [ACD/IUPAC Name]
6-(2-Hydroxy-2-propanyl)-2,2,6-trimethyltetrahydro-2H-pyran-3-carboxylic acid [ACD/IUPAC Name]
Acide 6-(2-hydroxy-2-propanyl)-2,2,6-triméthyltétrahydro-2H-pyrane-3-carboxylique [French] [ACD/IUPAC Name]
6-(1-hydroxy-1-methylethyl)-2,2,6-trimethyltetrahydro-2H-pyran-3-carboxylic acid
6-(1-hydroxy-1-methylethyl)-2,2,6-trimethyltetrahydro-2H-pyran-3-carboxylic acid (en)
6-(2-hydroxypropan-2-yl)-2,2,6-trimethyltetrahydro-2H-pyran-3-carboxylic acid
681466-73-9 [RN]
C12H22O4
MFCD01111025

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

Density: 1.1±0.1 g/cm3
Boiling Point: 345.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.3±6.0 kJ/mol
Flash Point: 125.3±17.2 °C
Index of Refraction: 1.471
Molar Refractivity: 59.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.55
ACD/LogD (pH 7.4): -1.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 213.8±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-006  (Modified Grain method)
    Subcooled liquid VP: 1.33E-005 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):  7692
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3789e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-013  atm-m3/mole
   Group Method:   2.50E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.437E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -11.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1886
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4098  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4664
   Biowin6 (MITI Non-Linear Model):   0.1888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8355
 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):  0.00177 Pa (1.33E-005 mm Hg)
  Log Koa (Koawin est  ): 12.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00169 
       Octanol/air (Koa) model:  2.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0576 
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8193 E-12 cm3/molecule-sec
      Half-Life =     0.722 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0884 (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 = 0.500 (BCF = 3.162)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.321E+009  hours   (2.217E+008 days)
    Half-Life from Model Lake : 5.804E+010  hours   (2.418E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.87e-006       17.3         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.3e+003 hr




                    

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