ChemSpider 2D Image | AHPN | C27H26O3

AHPN

  • Molecular FormulaC27H26O3
  • Average mass398.493 Da
  • Monoisotopic mass398.188202 Da
  • ChemSpider ID119278

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

125316-60-1 [RN]
2-Naphthalenecarboxylic acid, 6-(4-hydroxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)- [ACD/Index Name]
6-(3-(adamantan-1-yl)-4-hydroxyphenyl)-2-naphthoic acid
6-[3-(Adamantan-1-yl)-4-hydroxyphenyl]-2-naphthoesäure [German] [ACD/IUPAC Name]
6-[3-(Adamantan-1-yl)-4-hydroxyphenyl]-2-naphthoic acid [ACD/IUPAC Name]
6-[3-(adamantan-1-yl)-4-hydroxyphenyl]naphthalene-2-carboxylic acid
6-[4-hydroxy-3-(tricyclo[3.3.1.13,7]dec-1-yl)phenyl]naphthalene-2-carboxylic acid
Acide 6-[3-(adamantan-1-yl)-4-hydroxyphényl]-2-naphtoïque [French] [ACD/IUPAC Name]
AHPN
[125316-60-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C5865_SIGMA [DBID]
CD 437 [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: 595.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 327.7±26.6 °C
    Index of Refraction: 1.689
    Molar Refractivity: 117.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.45
    ACD/LogD (pH 5.5): 5.59
    ACD/BCF (pH 5.5): 4892.42
    ACD/KOC (pH 5.5): 6201.11
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 144.51
    ACD/KOC (pH 7.4): 183.16
    Polar Surface Area: 58 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 62.7±3.0 dyne/cm
    Molar Volume: 308.8±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) =  7.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-014  (Modified Grain method)
    Subcooled liquid VP: 1.4E-011 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):  0.001938
       log Kow used: 7.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00041103 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-013  atm-m3/mole
   Group Method:   1.41E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.95  (KowWin est)
  Log Kaw used:  -11.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6666
   Biowin2 (Non-Linear Model)     :   0.2607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2507  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1668  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2651
   Biowin6 (MITI Non-Linear Model):   0.0284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6125
 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):  1.87E-009 Pa (1.4E-011 mm Hg)
  Log Koa (Koawin est  ): 19.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E+003 
       Octanol/air (Koa) model:  5.25E+006 
   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 =  56.1792 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.285 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    :  3.764E+006
      Log Koc:  6.576 

 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: 7.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.289E+011  hours   (3.454E+010 days)
    Half-Life from Model Lake : 9.043E+012  hours   (3.768E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.000507        4.57         1000       
   Water     1.61            900          1000       
   Soil      40.2            1.8e+003     1000       
   Sediment  58.2            8.1e+003     0          
     Persistence Time: 4.08e+003 hr

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