ChemSpider 2D Image | Trifarotene | C29H33NO4

Trifarotene

  • Molecular FormulaC29H33NO4
  • Average mass459.577 Da
  • Monoisotopic mass459.240967 Da
  • ChemSpider ID9693029

More details:






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

[1,1':3',1''-Terphenyl]-4-carboxylic acid, 3''-(1,1-dimethylethyl)-4'-(2-hydroxyethoxy)-4''-(1-pyrrolidinyl)- [ACD/Index Name]
0J8RN2W0HK
3′′-(1,1-Dimethylethyl)-4′-(2-hydroxyethoxy)-4′′-(1-pyrrolidinyl)[1,1′:3′,1′′-terphenyl]-4-carboxylic acid
4'-(2-Hydroxyethoxy)-3''-(2-methyl-2-propanyl)-4''-(1-pyrrolidinyl)-1,1':3',1''-terphenyl-4-carbonsäure [German] [ACD/IUPAC Name]
4'-(2-Hydroxyethoxy)-3''-(2-methyl-2-propanyl)-4''-(1-pyrrolidinyl)-1,1':3',1''-terphenyl-4-carboxylic acid [ACD/IUPAC Name]
895542-09-3 [RN]
9582
Acide 4'-(2-hydroxyéthoxy)-3''-(2-méthyl-2-propanyl)-4''-(1-pyrrolidinyl)-1,1':3',1''-terphényl-4-carboxylique [French] [ACD/IUPAC Name]
CD5789
Trifarotene [INN] [USAN]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 641.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.6±3.0 kJ/mol
Flash Point: 342.0±31.5 °C
Index of Refraction: 1.599
Molar Refractivity: 133.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.27
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 217.21
ACD/KOC (pH 5.5): 444.26
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 31.47
ACD/KOC (pH 7.4): 64.36
Polar Surface Area: 70 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 391.8±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) =  7.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.35E-018  (Modified Grain method)
    Subcooled liquid VP: 4.97E-015 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):  0.0005447
       log Kow used: 7.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0064124 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 :   5.86E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.160E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.47  (KowWin est)
  Log Kaw used:  -14.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6071
   Biowin2 (Non-Linear Model)     :   0.1577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9063  (months      )
   Biowin4 (Primary Survey Model) :   2.9575  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3221
   Biowin6 (MITI Non-Linear Model):   0.0340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6177
 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):  6.63E-013 Pa (4.97E-015 mm Hg)
  Log Koa (Koawin est  ): 22.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53E+006 
       Octanol/air (Koa) model:  3.03E+009 
   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 = 165.5069 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.176E+004
      Log Koc:  4.338 

 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:  5.86E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.142E+013  hours   (8.925E+011 days)
    Half-Life from Model Lake : 2.337E+014  hours   (9.736E+012 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       0.011           1.55         1000       
   Water     1.38            1.44e+003    1000       
   Soil      33.7            2.88e+003    1000       
   Sediment  65              1.3e+004     0          
     Persistence Time: 5.01e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement