ChemSpider 2D Image | EC 23 | C23H24O2

EC 23

  • Molecular FormulaC23H24O2
  • Average mass332.435 Da
  • Monoisotopic mass332.177643 Da
  • ChemSpider ID8490184

More details:

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

104561-41-3 [RN]
4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-ylethynyl)benzoic acid
4-[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)ethynyl]benzoic acid [ACD/IUPAC Name]
4-[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalinyl)ethinyl]benzoesäure [German] [ACD/IUPAC Name]
4-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]benzoic acid
4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
Acide 4-[(5,5,8,8-tétraméthyl-5,6,7,8-tétrahydro-2-naphtalényl)éthynyl]benzoïque [French] [ACD/IUPAC Name]
Agn-190205
Benzoic acid, 4-[2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)ethynyl]- [ACD/Index Name]
EC 23
More...

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

VSDTYDJDJJ [DBID]
  • References
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      Soluble in DMSO (100mM) or ethanol (10mM) Hello Bio HB2592
      Soluble to 100 mM in DMSO and to 10 mM in ethanol Tocris Bioscience 4011
      Soluble to 100 mM in DMSO and to 5 mM in ethanol Tocris Bioscience 4011
  • Miscellaneous

    • Safety:

      Sold under license from Reinnervate Limited, patent pending Tocris Bioscience 4011

    • Bio Activity:

      Biochemicals & small molecules/Agonists & activators Hello Bio HB2592
      Cell process/Stem cells/Differentiation Hello Bio HB2592
      Nuclear Receptors Tocris Bioscience 4011
      Photostable synthetic retinoid; analog of ATRA (Cat. No. 0695). Displays similar activity to ATRA when tested on the embryonal carcinoma stem cell model TERA2.cl.SP12. Potently induces neural differen tiation in human pluripotent embryonic stem cells. Tocris Bioscience 4011
      Photostable synthetic retinoid; analog of ATRA (Cat. No. 0695). Displays similar activity to ATRA when tested on the embryonal carcinoma stem cell model TERA2.cl.SP12. Potently induces neural differentiation in human pluripotent embryonic stem cells. Tocris Bioscience 4011
      Receptors & Transporters/Nuclear hormone/Retinoic Acid (RAR) Hello Bio HB2592
      Retinoic Acid Receptors Tocris Bioscience 4011
      Synthetic retinoid. Induces neural differentiation of hESCs. Hello Bio HB2592
      Synthetic retinoid; induces differentiation of stem cells Tocris Bioscience 4011

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

Density: 1.2±0.1 g/cm3
Boiling Point: 484.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 225.8±23.4 °C
Index of Refraction: 1.611
Molar Refractivity: 100.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.21
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 8082.26
ACD/KOC (pH 5.5): 8669.02
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 250.77
ACD/KOC (pH 7.4): 268.98
Polar Surface Area: 37 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 288.1±5.0 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) =  7.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-009  (Modified Grain method)
    Subcooled liquid VP: 2.69E-007 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):  0.003328
       log Kow used: 7.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035436 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 :   9.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.902E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.47  (KowWin est)
  Log Kaw used:  -5.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3983
   Biowin2 (Non-Linear Model)     :   0.0609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1281  (months      )
   Biowin4 (Primary Survey Model) :   3.0690  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3279
   Biowin6 (MITI Non-Linear Model):   0.0623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7274
 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):  3.59E-005 Pa (2.69E-007 mm Hg)
  Log Koa (Koawin est  ): 12.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0836 
       Octanol/air (Koa) model:  1.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.751 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.2528 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.997 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.021000 E-17 cm3/molecule-sec
      Half-Life =     1.122 Days (at 7E11 mol/cm3)
      Half-Life =     26.938 Hrs
   Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.413E+004
      Log Koc:  4.870 

 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: 7.47 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.178E+004  hours   (491 days)
    Half-Life from Model Lake : 1.287E+005  hours   (5363 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00851         0.871        1000       
   Water     1.45            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

Click to predict properties on the Chemicalize site


Advertisement