ChemSpider 2D Image | Palovarotene | C27H30N2O2

Palovarotene

  • Molecular FormulaC27H30N2O2
  • Average mass414.539 Da
  • Monoisotopic mass414.230713 Da
  • ChemSpider ID8470763

  • Double-bond stereo - Double-bond stereo

More details:

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

28K6I5M16G
4-[(1E)-2-{5,5,8,8-tetramethyl-3-[(1H-pyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl}ethenyl]benzoic acid
4-{(E)-2-[5,5,8,8-Tetramethyl-3-(1H-pyrazol-1-ylmethyl)-5,6,7,8-tetrahydro-2-naphthalenyl]vinyl}benzoic acid [ACD/IUPAC Name]
4-{(E)-2-[5,5,8,8-Tetramethyl-3-(1H-pyrazol-1-ylmethyl)-5,6,7,8-tetrahydro-2-naphthalinyl]vinyl}benzoesäure [German] [ACD/IUPAC Name]
410528-02-8 [RN]
Acide 4-{(E)-2-[5,5,8,8-tétraméthyl-3-(1H-pyrazol-1-ylméthyl)-5,6,7,8-tétrahydro-2-naphtalényl]vinyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(E)-2-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-(1H-pyrazol-1-ylmethyl)-2-naphthalenyl]ethenyl]- [ACD/Index Name]
Palovarotene [INN] [USAN]
palovarotène [French] [INN]
palovaroteno [Spanish] [INN]
More...

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

9025 [DBID]
RO3300074 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Others MedChem Express HY-14799
      Palovarotene (R-667, RO-3300074) is a selective retinoic acid receptor gamma(RAR-?) agonist for the treatment of emphysema.; IC50 value:; Target: RAR-?; Roche Holding AG is developing palovarotene (R-667, RO-3300074), a selective retinoic acid receptor gamma agonist for the treatment of emphysema. MedChem Express HY-14799
      RAR/RXR MedChem Express HY-14799

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

Density: 1.1±0.1 g/cm3
Boiling Point: 592.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 312.0±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 125.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.63
ACD/LogD (pH 5.5): 6.08
ACD/BCF (pH 5.5): 12212.95
ACD/KOC (pH 5.5): 12885.43
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 316.26
ACD/KOC (pH 7.4): 333.68
Polar Surface Area: 55 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 370.2±7.0 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) =  8.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.87E-012  (Modified Grain method)
    Subcooled liquid VP: 1.78E-009 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):  0.0002085
       log Kow used: 8.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.000978 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 :   5.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.582E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.29  (KowWin est)
  Log Kaw used:  -7.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3592
   Biowin2 (Non-Linear Model)     :   0.0198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9467  (months      )
   Biowin4 (Primary Survey Model) :   2.9505  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1638
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0612
 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):  2.37E-007 Pa (1.78E-009 mm Hg)
  Log Koa (Koawin est  ): 15.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.6 
       Octanol/air (Koa) model:  2.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.5720 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.622 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.032500 E-17 cm3/molecule-sec
      Half-Life =     0.104 Days (at 7E11 mol/cm3)
      Half-Life =      2.493 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.035E+005
      Log Koc:  5.482 

 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: 8.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.14E+006  hours   (8.917E+004 days)
    Half-Life from Model Lake : 2.335E+007  hours   (9.728E+005 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       0.00623         0.636        1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.2            2.88e+003    1000       
   Sediment  68.4            1.3e+004     0          
     Persistence Time: 4.72e+003 hr

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