ChemSpider 2D Image | 6-[3-(Adamantan-1-yl)-4-hydroxyphenyl]-5-chloro-2-naphthoic acid | C27H25ClO3

6-[3-(Adamantan-1-yl)-4-hydroxyphenyl]-5-chloro-2-naphthoic acid

  • Molecular FormulaC27H25ClO3
  • Average mass432.939 Da
  • Monoisotopic mass432.149231 Da
  • ChemSpider ID8518261

More details:

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

2-Naphthalenecarboxylic acid, 5-chloro-6-(4-hydroxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)- [ACD/Index Name]
5-chloro-6-[4-hydroxy-3-(tricyclo[3.3.1.13,7]dec-1-yl)phenyl]naphthalene-2-carboxylic acid
6-[3-(Adamantan-1-yl)-4-hydroxyphenyl]-5-chlor-2-naphthoesäure [German] [ACD/IUPAC Name]
6-[3-(Adamantan-1-yl)-4-hydroxyphenyl]-5-chloro-2-naphthoic acid [ACD/IUPAC Name]
Acide 6-[3-(adamantan-1-yl)-4-hydroxyphényl]-5-chloro-2-naphtoïque [French] [ACD/IUPAC Name]
5-Cl-AHPN

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

Density: 1.4±0.1 g/cm3
Boiling Point: 602.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 318.3±31.5 °C
Index of Refraction: 1.691
Molar Refractivity: 122.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.93
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 5088.28
ACD/KOC (pH 5.5): 5588.33
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 197.54
ACD/KOC (pH 7.4): 216.95
Polar Surface Area: 58 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 320.7±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) =  8.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-014  (Modified Grain method)
    Subcooled liquid VP: 4.15E-012 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):  0.0003328
       log Kow used: 8.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0778e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-014  atm-m3/mole
   Group Method:   1.20E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.814E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.59  (KowWin est)
  Log Kaw used:  -11.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4677
   Biowin2 (Non-Linear Model)     :   0.0280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9679  (months      )
   Biowin4 (Primary Survey Model) :   2.9518  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1605
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9193
 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):  5.53E-010 Pa (4.15E-012 mm Hg)
  Log Koa (Koawin est  ): 20.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E+003 
       Octanol/air (Koa) model:  3.08E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.6032 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.353E+006
      Log Koc:  6.803 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.015E+012  hours   (4.23E+010 days)
    Half-Life from Model Lake : 1.107E+013  hours   (4.615E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.000989        5.28         1000       
   Water     1.16            1.44e+003    1000       
   Soil      41.9            2.88e+003    1000       
   Sediment  57              1.3e+004     0          
     Persistence Time: 6.21e+003 hr

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