ChemSpider 2D Image | WY-50295 | C23H19NO3

WY-50295

  • Molecular FormulaC23H19NO3
  • Average mass357.402 Da
  • Monoisotopic mass357.136505 Da
  • ChemSpider ID114956
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-[6-(2-Chinolinylmethoxy)-2-naphthyl]propansäure [German] [ACD/IUPAC Name]
(2S)-2-[6-(2-Quinolinylmethoxy)-2-naphthyl]propanoic acid [ACD/IUPAC Name]
123016-21-7 [RN]
2-Naphthaleneacetic acid, α-methyl-6-(2-quinolinylmethoxy)-, (αS)- [ACD/Index Name]
Acide (2S)-2-[6-(2-quinoléinylméthoxy)-2-naphtyl]propanoïque [French] [ACD/IUPAC Name]
N7KE8K89UV
WY-50295
[S,(+)]-α-Methyl-6-(2-quinolinylmethoxy)-2-naphthaleneacetic acid
133304-99-1 [RN]
S-(A)-METHYL-6-(2-QUINOLINYLMETHOXY)-2-NAPHTHALENEACETIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

WY 50295 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 574.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 301.2±25.9 °C
Index of Refraction: 1.688
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 308.72
ACD/KOC (pH 5.5): 1274.53
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 5.10
ACD/KOC (pH 7.4): 21.07
Polar Surface Area: 59 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 280.3±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-011  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  0.06253
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81249 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 :   3.50E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.181E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -12.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8367
   Biowin2 (Non-Linear Model)     :   0.8025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6410  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0588
   Biowin6 (MITI Non-Linear Model):   0.0233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1126
 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):  3.47E-007 Pa (2.6E-009 mm Hg)
  Log Koa (Koawin est  ): 17.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65 
       Octanol/air (Koa) model:  1.56E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.3898 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.56E+005
      Log Koc:  5.193 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.162E+011  hours   (1.318E+010 days)
    Half-Life from Model Lake :  3.45E+012  hours   (1.437E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       1.13e-005       1.72         1000       
   Water     8.33            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  17.5            8.1e+003     0          
     Persistence Time: 2.21e+003 hr




                    

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