ChemSpider 2D Image | 2-[1-Methoxy-1-[3-(2-naphthalenylmethoxy)phenyl]propyl]thiazole | C24H23NO2S

2-[1-Methoxy-1-[3-(2-naphthalenylmethoxy)phenyl]propyl]thiazole

  • Molecular FormulaC24H23NO2S
  • Average mass389.510 Da
  • Monoisotopic mass389.144958 Da
  • ChemSpider ID144039

More details:






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

1-(3-(Naphth-2-ylmethoxy)phenyl)-1-(thiazol-2-yl)propyl methyl ether
129424-08-4 [RN]
2-[1-Methoxy-1-[3-(2-naphthalenylmethoxy)phenyl]propyl]thiazole
2-{1-Methoxy-1-[3-(2-naphthylmethoxy)phenyl]propyl}-1,3-thiazol [German] [ACD/IUPAC Name]
2-{1-Methoxy-1-[3-(2-naphthylmethoxy)phenyl]propyl}-1,3-thiazole [ACD/IUPAC Name]
2-{1-Méthoxy-1-[3-(2-naphtylméthoxy)phényl]propyl}-1,3-thiazole [French] [ACD/IUPAC Name]
thiazole, 2-(1-methoxy-1-(3-(2-naphthalenylmethoxy)phenyl)propyl)-
Thiazole, 2-[1-methoxy-1-[3-(2-naphthalenylmethoxy)phenyl]propyl]- [ACD/Index Name]
150956-50-6 [RN]
2-{1-methoxy-1-[3-(naphthalen-2-ylmethoxy)phenyl]propyl}-1,3-thiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ICI 211965 [DBID]
ICI-211965 [DBID]
ZM 211965 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 544.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 282.9±30.1 °C
Index of Refraction: 1.629
Molar Refractivity: 116.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.80
ACD/LogD (pH 5.5): 6.35
ACD/BCF (pH 5.5): 39352.39
ACD/KOC (pH 5.5): 67676.02
ACD/LogD (pH 7.4): 6.35
ACD/BCF (pH 7.4): 39424.57
ACD/KOC (pH 7.4): 67800.15
Polar Surface Area: 60 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 327.1±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-010  (Modified Grain method)
    Subcooled liquid VP: 1.78E-008 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):  0.01429
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0046199 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.882E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -9.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1627
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0595  (months      )
   Biowin4 (Primary Survey Model) :   3.1997  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0810
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9585
 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-006 Pa (1.78E-008 mm Hg)
  Log Koa (Koawin est  ): 16.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26 
       Octanol/air (Koa) model:  3.83E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.0966 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.125 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.061E+006
      Log Koc:  6.026 

 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 = 4.165 (BCF = 1.463e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.523E+008  hours   (1.468E+007 days)
    Half-Life from Model Lake : 3.843E+009  hours   (1.601E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.000553        2.25         1000       
   Water     1.81            1.44e+003    1000       
   Soil      46.1            2.88e+003    1000       
   Sediment  52.1            1.3e+004     0          
     Persistence Time: 5.62e+003 hr




                    

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