ChemSpider 2D Image | 3',5',5',8',8'-Pentamethyl-5',6',7',8'-tetrahydro-2,2'-binaphthalene-6-carboxylic acid | C26H28O2

3',5',5',8',8'-Pentamethyl-5',6',7',8'-tetrahydro-2,2'-binaphthalene-6-carboxylic acid

  • Molecular FormulaC26H28O2
  • Average mass372.499 Da
  • Monoisotopic mass372.208923 Da
  • ChemSpider ID9914743

More details:

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

[2,2'-Binaphthalene]-6-carboxylic acid, 5',6',7',8'-tetrahydro-3',5',5',8',8'-pentamethyl- [ACD/Index Name]
3',5',5',8',8'-Pentamethyl-5',6',7',8'-tetrahydro-2,2'-binaphthalene-6-carboxylic acid [ACD/IUPAC Name]
3',5',5',8',8'-Pentamethyl-5',6',7',8'-tetrahydro-2,2'-binaphthalin-6-carbonsäure [German] [ACD/IUPAC Name]
Acide 3',5',5',8',8'-pentaméthyl-5',6',7',8'-tétrahydro-2,2'-binaphtalène-6-carboxylique [French] [ACD/IUPAC Name]
[2,2'-BINAPHTHALENE]-6-CARBOXYLICACID, 5',6',7',8'-TETRAHYDRO-3',5',5',8',8'-PENTAMETHYL-
119999-08-5 [RN]
3',5',5',8',8'-Pentamethyl-5',6',7',8'-tetrahydro-[2,2']binaphthalenyl-6-carboxylic acid
3',5',5',8',8'-Pentamethyl-5',6',7',8'-tetrahydro-[2,2'-binaphthalene]-6-carboxylic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 506.9±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 236.8±21.7 °C
Index of Refraction: 1.594
Molar Refractivity: 115.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 9.09
ACD/LogD (pH 5.5): 6.84
ACD/BCF (pH 5.5): 45604.59
ACD/KOC (pH 5.5): 32032.72
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 1246.32
ACD/KOC (pH 7.4): 875.42
Polar Surface Area: 37 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 341.3±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) =  8.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-010  (Modified Grain method)
    Subcooled liquid VP: 1.49E-008 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):  0.0001087
       log Kow used: 8.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00012354 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 :   4.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.952E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.92  (KowWin est)
  Log Kaw used:  -5.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3792
   Biowin2 (Non-Linear Model)     :   0.0354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0396  (months      )
   Biowin4 (Primary Survey Model) :   3.0112  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2193
   Biowin6 (MITI Non-Linear Model):   0.0256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9243
 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):  1.99E-006 Pa (1.49E-008 mm Hg)
  Log Koa (Koawin est  ): 14.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51 
       Octanol/air (Koa) model:  124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.9305 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.709 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.355000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.047 Min
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.084E+005
      Log Koc:  5.611 

 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: 8.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.811E+004  hours   (1171 days)
    Half-Life from Model Lake : 3.068E+005  hours   (1.278E+004 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       0.00298         0.295        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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