ChemSpider 2D Image | (S)-3-(4-(2-CARBAZOL-9-YL-ETHOXY)-PHENYL)-2-ETHOXY-PROPIONIC ACID | C25H25NO4

(S)-3-(4-(2-CARBAZOL-9-YL-ETHOXY)-PHENYL)-2-ETHOXY-PROPIONIC ACID

  • Molecular FormulaC25H25NO4
  • Average mass403.470 Da
  • Monoisotopic mass403.178345 Da
  • ChemSpider ID394037
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-3-{4-[2-(9H-Carbazol-9-yl)ethoxy]phenyl}-2-ethoxypropanoic acid [ACD/IUPAC Name]
(2S)-3-{4-[2-(9H-Carbazol-9-yl)ethoxy]phenyl}-2-ethoxypropansäure [German] [ACD/IUPAC Name]
(S)-3-(4-(2-CARBAZOL-9-YL-ETHOXY)-PHENYL)-2-ETHOXY-PROPIONIC ACID
Acide (2S)-3-{4-[2-(9H-carbazol-9-yl)éthoxy]phényl}-2-éthoxypropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-[2-(9H-carbazol-9-yl)ethoxy]-α-ethoxy-, (αS)- [ACD/Index Name]
(2S)-3-{4-[2-(carbazol-9-yl)ethoxy]phenyl}-2-ethoxypropanoic acid
CHEMBL86658
YPA

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

Density: 1.2±0.1 g/cm3
Boiling Point: 575.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 301.7±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 115.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 198.25
ACD/KOC (pH 5.5): 444.50
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 5.25
ACD/KOC (pH 7.4): 11.77
Polar Surface Area: 61 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 338.2±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-012  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.01094
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086946 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 :   5.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.645E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -11.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2621
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2757  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0543
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5656
 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):  1.45E-007 Pa (1.09E-009 mm Hg)
  Log Koa (Koawin est  ): 17.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.6 
       Octanol/air (Koa) model:  3.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.1686 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7300
      Log Koc:  3.863 

 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: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.275E+010  hours   (9.478E+008 days)
    Half-Life from Model Lake : 2.482E+011  hours   (1.034E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.000322        1            1000       
   Water     5.37            900          1000       
   Soil      59              1.8e+003     1000       
   Sediment  35.6            8.1e+003     0          
     Persistence Time: 2.76e+003 hr




                    

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