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ChemSpider 2D Image | 5-(Adamantan-1-yl)-2-hydroxybenzoic acid | C17H20O3

5-(Adamantan-1-yl)-2-hydroxybenzoic acid

  • Molecular FormulaC17H20O3
  • Average mass272.339 Da
  • Monoisotopic mass272.141235 Da
  • ChemSpider ID58163

More details:

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

5-(Adamantan-1-yl)-2-hydroxybenzoesäure [German] [ACD/IUPAC Name]
5-(Adamantan-1-yl)-2-hydroxybenzoic acid [ACD/IUPAC Name]
Acide 5-(adamantan-1-yl)-2-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-5-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
126145-51-5 [RN]
2-hydroxy-5-(tricyclo[3.3.1.13,7]dec-1-yl)benzoic acid
2-Hydroxy-5-tricyclo(3.3.1.1(sup 3,7))dec-1-ylbenzoic acid
5-(1-adamantyl)-2-hydroxybenzoic acid
5-(adamant-1-yl)salicylic acid
5-(Adamantyl-1)salicylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 4261692 [DBID]
ChemDiv3_000637 [DBID]
EU-0034340 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 446.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 238.0±25.2 °C
    Index of Refraction: 1.639
    Molar Refractivity: 75.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.40
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 6.06
    ACD/KOC (pH 5.5): 19.60
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 3.06
    ACD/KOC (pH 7.4): 9.90
    Polar Surface Area: 58 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 63.7±3.0 dyne/cm
    Molar Volume: 209.3±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-008  (Modified Grain method)
    Subcooled liquid VP: 6.11E-007 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):  0.6682
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31859 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-008  atm-m3/mole
   Group Method:   2.56E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.385E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -6.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7266
   Biowin2 (Non-Linear Model)     :   0.6790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5294  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5911
   Biowin6 (MITI Non-Linear Model):   0.3513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0399
 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):  8.15E-005 Pa (6.11E-007 mm Hg)
  Log Koa (Koawin est  ): 12.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0368 
       Octanol/air (Koa) model:  0.253 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.571 
       Mackay model           :  0.747 
       Octanol/air (Koa) model:  0.953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7726 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.659 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8973
      Log Koc:  3.953 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.618E+004  hours   (2341 days)
    Half-Life from Model Lake :  6.13E+005  hours   (2.554E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.0708          7.38         1000       
   Water     4.28            900          1000       
   Soil      44.4            1.8e+003     1000       
   Sediment  51.3            8.1e+003     0          
     Persistence Time: 2.67e+003 hr

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