ChemSpider 2D Image | (3-Hydroxyadamantan-1-yl)acetic acid | C12H18O3

(3-Hydroxyadamantan-1-yl)acetic acid

  • Molecular FormulaC12H18O3
  • Average mass210.270 Da
  • Monoisotopic mass210.125595 Da
  • ChemSpider ID379723

More details:

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

(3-Hydroxyadamantan-1-yl)acetic acid [ACD/IUPAC Name]
(3-Hydroxyadamantan-1-yl)essigsäure [German] [ACD/IUPAC Name]
Acide (3-hydroxyadamantan-1-yl)acétique [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetic acid, 3-hydroxy- [ACD/Index Name]
((1R,5R)-3-Hydroxy-adamantan-1-yl)-acetic acid
(3-hydroxy-1-adamantyl)acetic acid
(3-Hydroxy-adamantan-1-yl)-acetic acid
(3-HYDROXY-ADAMANTAN-1-YL)-ACETICACID
(3-Hydroxyadamantanyl)acetic acid
(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)acetic acid
More...

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

678651_ALDRICH [DBID]
BAS 10152803 [DBID]
Enamine_000851 [DBID]
MFCD00167797 [DBID]
NSC252898 [DBID]
SDCCGMLS-0064531.P001 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H27645
      36/37/38 Alfa Aesar H27645
      H315-H319-H335 Alfa Aesar H27645
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H27645
      Warning Alfa Aesar H27645
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H27645

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

Density: 1.3±0.1 g/cm3
Boiling Point: 375.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.1±6.0 kJ/mol
Flash Point: 195.0±16.9 °C
Index of Refraction: 1.606
Molar Refractivity: 54.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 25.37
ACD/LogD (pH 7.4): -0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 69.5±3.0 dyne/cm
Molar Volume: 158.1±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-006  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  4607
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4171.1 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 :   2.92E-011  atm-m3/mole
   Group Method:   3.01E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.868E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -8.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3523
   Biowin2 (Non-Linear Model)     :   0.0584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6749  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6231  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5956
   Biowin6 (MITI Non-Linear Model):   0.4944
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2608
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 11.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  0.0284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.694 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0775 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.7
      Log Koc:  1.068 

 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: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.821E+009  hours   (1.175E+008 days)
    Half-Life from Model Lake : 3.077E+010  hours   (1.282E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       2.97e-006       9.84         1000       
   Water     20.6            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.0951          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

Click to predict properties on the Chemicalize site


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