ChemSpider 2D Image | 2-Hydroxy-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid | C10H16O3

2-Hydroxy-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid

  • Molecular FormulaC10H16O3
  • Average mass184.232 Da
  • Monoisotopic mass184.109940 Da
  • ChemSpider ID370518

More details:






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

2-Hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
2-Hydroxy-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid [ACD/IUPAC Name]
Acide 2-hydroxy-6,6-diméthylbicyclo[3.1.1]heptane-2-carboxylique [French] [ACD/IUPAC Name]
Bicyclo[3.1.1]heptane-2-carboxylic acid, 2-hydroxy-6,6-dimethyl- [ACD/Index Name]
471-83-0 [RN]

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

NCIOpen2_006942 [DBID]
NSC102304 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 316.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.7±6.0 kJ/mol
Flash Point: 159.5±19.7 °C
Index of Refraction: 1.537
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.59
ACD/LogD (pH 7.4): -1.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 151.3±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-005  (Modified Grain method)
    Subcooled liquid VP: 9.61E-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):  9555
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28172 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 :   1.60E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.110E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -5.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3647
   Biowin2 (Non-Linear Model)     :   0.0824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7324  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5653
   Biowin6 (MITI Non-Linear Model):   0.4083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0859
 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):  0.0128 Pa (9.61E-005 mm Hg)
  Log Koa (Koawin est  ): 7.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000234 
       Octanol/air (Koa) model:  3.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00839 
       Mackay model           :  0.0184 
       Octanol/air (Koa) model:  0.000255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3025 E-12 cm3/molecule-sec
      Half-Life =     0.946 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.356 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0134 (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: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4968  hours   (207 days)
    Half-Life from Model Lake : 5.431E+004  hours   (2263 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.652           22.7         1000       
   Water     29.2            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 952 hr




                    

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