ChemSpider 2D Image | Methyl 5-(1-adamantyl)-2-hydroxybenzoate | C18H22O3

Methyl 5-(1-adamantyl)-2-hydroxybenzoate

  • Molecular FormulaC18H22O3
  • Average mass286.366 Da
  • Monoisotopic mass286.156891 Da
  • ChemSpider ID58164

More details:

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

126145-52-6 [RN]
5-(Adamantan-1-yl)-2-hydroxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-5-tricyclo[3.3.1.13,7]dec-1-yl-, methyl ester [ACD/Index Name]
Methyl 2-hydroxy-5-tricyclo[3.3.1.13,7]dec-1-ylbenzoate
Methyl 5-(1-adamantyl)-2-hydroxybenzoate
Methyl 5-(adamantan-1-yl)-2-hydroxybenzoate [ACD/IUPAC Name]
Methyl-5-(adamantan-1-yl)salicylat [German] [ACD/IUPAC Name]
5-(Adamantyl-1)salicylic acid, methyl ester
Benzoic acid, 2-hydroxy-5-tricyclo(3.3.1.1(sup 3,7))dec-1-yl-, methyl ester
Methyl 2-hydroxy-5-tricyclo(3.3.1.1(sup 3,7))dec-1-ylbenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 4263319 [DBID]
ZINC03897343 [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: 409.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 167.1±19.5 °C
Index of Refraction: 1.599
Molar Refractivity: 80.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6788.71
ACD/KOC (pH 5.5): 19247.71
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6764.84
ACD/KOC (pH 7.4): 19180.03
Polar Surface Area: 47 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 234.7±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) =  6.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-007  (Modified Grain method)
    Subcooled liquid VP: 4.55E-006 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):  0.2742
       log Kow used: 6.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35571 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-006  atm-m3/mole
   Group Method:   1.02E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.793E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.22  (KowWin est)
  Log Kaw used:  -3.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7173
   Biowin2 (Non-Linear Model)     :   0.9009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5508  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5165
   Biowin6 (MITI Non-Linear Model):   0.2695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2132
 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):  0.000607 Pa (4.55E-006 mm Hg)
  Log Koa (Koawin est  ): 9.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00495 
       Octanol/air (Koa) model:  0.00181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  0.126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5113 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.801E+004
      Log Koc:  4.681 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.031E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.081  years  
  Kb Half-Life at pH 7:      10.812  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.088 (BCF = 1.224e+004)
       log Kow used: 6.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      181.5  hours   (7.564 days)
    Half-Life from Model Lake :       2122  hours   (88.43 days)

 Removal In Wastewater Treatment:
    Total removal:              92.90  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.12  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       0.12            7.9          1000       
   Water     3.26            900          1000       
   Soil      33.7            1.8e+003     1000       
   Sediment  62.9            8.1e+003     0          
     Persistence Time: 2.69e+003 hr

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