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Search term: MF = 'C_{20}H_{20}N_{2}OS'
ChemSpider 2D Image | 4-(4-Methoxyphenyl)-2-(3-phenyl-1-pyrrolidinyl)-1,3-thiazole | C20H20N2OS

4-(4-Methoxyphenyl)-2-(3-phenyl-1-pyrrolidinyl)-1,3-thiazole

  • Molecular FormulaC20H20N2OS
  • Average mass336.451 Da
  • Monoisotopic mass336.129639 Da
  • ChemSpider ID3113796

More details:

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

4-(4-Methoxyphenyl)-2-(3-phenyl-1-pyrrolidinyl)-1,3-thiazol [German] [ACD/IUPAC Name]
4-(4-Methoxyphenyl)-2-(3-phenyl-1-pyrrolidinyl)-1,3-thiazole [ACD/IUPAC Name]
4-(4-Méthoxyphényl)-2-(3-phényl-1-pyrrolidinyl)-1,3-thiazole [French] [ACD/IUPAC Name]
Thiazole, 4-(4-methoxyphenyl)-2-(3-phenyl-1-pyrrolidinyl)- [ACD/Index Name]
4-(4-methoxyphenyl)-2-(3-phenylpyrrolidin-1-yl)-1,3-thiazole
447431-20-1 [RN]
4-methoxy-1-[2-(3-phenylpyrrolidinyl)(1,3-thiazol-4-yl)]benzene
AC1MYYVZ
AGN-PC-0K1Y5L
ATYWJSBJXOJMAI-UHFFFAOYSA-N
More...

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

A2571/0109610 [DBID]
AG-205/40775582 [DBID]
MLS000538097 [DBID]
SMR000163379 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 515.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.5±32.9 °C
    Index of Refraction: 1.622
    Molar Refractivity: 98.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1185.25
    ACD/KOC (pH 5.5): 5326.18
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1340.68
    ACD/KOC (pH 7.4): 6024.64
    Polar Surface Area: 54 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 280.1±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-009  (Modified Grain method)
    Subcooled liquid VP: 1.77E-007 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):  0.03306
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.615E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -9.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6968
   Biowin2 (Non-Linear Model)     :   0.6531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0899  (months      )
   Biowin4 (Primary Survey Model) :   3.0878  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0464
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3179
 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):  2.36E-005 Pa (1.77E-007 mm Hg)
  Log Koa (Koawin est  ): 15.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  643 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.821 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2609 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.111 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.76E+005
      Log Koc:  5.246 

 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 = 4.128 (BCF = 1.342e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.172E+007  hours   (2.572E+006 days)
    Half-Life from Model Lake : 6.733E+008  hours   (2.805E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       0.000318        6.22         1000       
   Water     1.88            1.44e+003    1000       
   Soil      46.8            2.88e+003    1000       
   Sediment  51.3            1.3e+004     0          
     Persistence Time: 5.6e+003 hr

    Click to predict properties on the Chemicalize site


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