ChemSpider 2D Image | TTNPB | C24H28O2

TTNPB

  • Molecular FormulaC24H28O2
  • Average mass348.478 Da
  • Monoisotopic mass348.208923 Da
  • ChemSpider ID4451454

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(1E)-2-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)-1-propen-1-yl]benzoic acid [ACD/IUPAC Name]
4-[(1E)-2-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalinyl)-1-propen-1-yl]benzoesäure [German] [ACD/IUPAC Name]
4-[(1E)-2-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid
4-[(E)-2-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl]benzoic acid
4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
71441-28-6 [RN]
Acide 4-[(1E)-2-(5,5,8,8-tétraméthyl-5,6,7,8-tétrahydro-2-naphtalényl)-1-propén-1-yl]benzoïque [French] [ACD/IUPAC Name]
Arotinoid acid
Benzoic acid, 4-[(1E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propen-1-yl]- [ACD/Index Name]
DH6834900
More...

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

673M8C29UR [DBID]
AGN 191183 [DBID]
Bio1_000138 [DBID]
Bio1_000627 [DBID]
Bio1_001116 [DBID]
Bio2_000252 [DBID]
Bio2_000732 [DBID]
BRN 2008247 [DBID]
C15634 [DBID]
CBiol_001852 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      RXR/RAR agonist TargetMol T1288

    • Chemical Class:

      A retinoid that consists of benzoic acid substituted at position 4 by a 2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl group. It is a synthetic retinoid that acts as a select ive agonist for the retinoic acid receptors (RAR). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75261, CHEBI:75261

    • Bio Activity:

      Extremely potent analog of retinoic acid, selective for the retinoic acid receptor (RAR) subtype. Enhances reprogramming efficiency in chemically induced pluripotent stem cells (CiPSCs). Tocris Bioscience 0761, 761
      Metabolism TargetMol T1288
      Nuclear Receptors Tocris Bioscience 761
      Others MedChem Express HY-15682
      RAR/RXR MedChem Express HY-15682
      RAR??;RAR??;RAR?? TargetMol T1288
      Retinoic acid analog; RAR agonist Tocris Bioscience 0761, 761
      Retinoic Acid Receptors Tocris Bioscience 761
      TTNPB (Arotinoid Acid; AGN191183; Ro 13-7410) is a highly potent RAR agonist, and inhibits binding of [3H]tRA with IC50 of 5.1 nM, 4.5 nM, and 9.3 nM for human RAR?, ?, and ?, respectively.; IC50 value:; Target: RAR agonist; in vitro: TTNPB binds to nuclear retinoic acid receptors with high affinity, inhibits binding of [3H]tRA with IC50 of 3.8 nM, 4.0 nM, and 4.5 nM for mRAR?, ?, and ?, respectively [1]. MedChem Express HY-15682

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

Density: 1.1±0.1 g/cm3
Boiling Point: 486.8±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 228.6±23.1 °C
Index of Refraction: 1.579
Molar Refractivity: 109.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.62
ACD/LogD (pH 5.5): 6.38
ACD/BCF (pH 5.5): 20774.96
ACD/KOC (pH 5.5): 19017.60
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 530.25
ACD/KOC (pH 7.4): 485.39
Polar Surface Area: 37 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 328.7±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) =  8.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-009  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  0.0003398
       log Kow used: 8.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001217 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 :   5.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.710E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.51  (KowWin est)
  Log Kaw used:  -4.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3906
   Biowin2 (Non-Linear Model)     :   0.0491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0927  (months      )
   Biowin4 (Primary Survey Model) :   3.0458  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2867
   Biowin6 (MITI Non-Linear Model):   0.0420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8805
 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):  2.92E-005 Pa (2.19E-007 mm Hg)
  Log Koa (Koawin est  ): 13.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  3.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.7265 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.047 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.529999 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.976 Min
   Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.226E+005
      Log Koc:  5.088 

 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: 8.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2104  hours   (87.66 days)
    Half-Life from Model Lake : 2.311E+004  hours   (962.8 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       0.00296         0.293        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

Click to predict properties on the Chemicalize site


Advertisement