ChemSpider 2D Image | 4-[(1Z)-1-Hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)-3-oxo-1-propen-1-yl]benzoic acid | C24H26O5

4-[(1Z)-1-Hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)-3-oxo-1-propen-1-yl]benzoic acid

  • Molecular FormulaC24H26O5
  • Average mass394.460 Da
  • Monoisotopic mass394.178009 Da
  • ChemSpider ID4945080
  • Double-bond stereo - Double-bond stereo


More details:






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

4-[(1Z)-1-Hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)-3-oxo-1-propen-1-yl]benzoic acid [ACD/IUPAC Name]
4-[(1Z)-1-Hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalinyl)-3-oxo-1-propen-1-yl]benzoesäure [German] [ACD/IUPAC Name]
Acide 4-[(1Z)-1-hydroxy-3-(3-hydroxy-5,5,8,8-tétraméthyl-5,6,7,8-tétrahydro-2-naphtalényl)-3-oxo-1-propén-1-yl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1Z)-1-hydroxy-3-oxo-3-(5,6,7,8-tetrahydro-3-hydroxy-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propen-1-yl]- [ACD/Index Name]
116193-60-3 [RN]
4-(1-Hydroxy-3-oxo-3-(5,6,7,8-tetrahydro-3-hydroxy-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)benzoic acid
4-?[(1Z)?-?1-?hydroxy-?3-?oxo-?3-?(5,?6,?7,?8-?tetrahydro-?3-?hydroxy-?5,?5,?8,?8-?tetramethyl-?2-?naphthalenyl)?-?1-?propen-?1-?yl]?-Benzoic acid
4-[(Z)-1-hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
Benzoic acid, 4-(1-hydroxy-3-oxo-3-(5,6,7,8-tetrahydro-3-hydroxy-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (Z)-

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

Re 80 [DBID]
Re-80 [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: 613.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 338.9±28.0 °C
Index of Refraction: 1.602
Molar Refractivity: 111.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.96
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 787.27
ACD/KOC (pH 5.5): 1806.90
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 14.43
ACD/KOC (pH 7.4): 33.11
Polar Surface Area: 95 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 325.3±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-016  (Modified Grain method)
    Subcooled liquid VP: 7.71E-014 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):  0.09281
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0037217 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.359E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -12.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6930
   Biowin2 (Non-Linear Model)     :   0.1377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2162  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5833
   Biowin6 (MITI Non-Linear Model):   0.1597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8538
 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):  1.03E-011 Pa (7.71E-014 mm Hg)
  Log Koa (Koawin est  ): 18.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E+005 
       Octanol/air (Koa) model:  2.59E+005 
   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 = 180.6115 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.711 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.085000 E-17 cm3/molecule-sec
      Half-Life =     0.371 Days (at 7E11 mol/cm3)
      Half-Life =      8.915 Hrs
   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    :  31.96
      Log Koc:  1.505 

 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: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.349E+011  hours   (9.788E+009 days)
    Half-Life from Model Lake : 2.563E+012  hours   (1.068E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.0299          1.23         1000       
   Water     8.45            900          1000       
   Soil      52.8            1.8e+003     1000       
   Sediment  38.7            8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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