ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine | C20H22N2O3S

N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine

  • Molecular FormulaC20H22N2O3S
  • Average mass370.465 Da
  • Monoisotopic mass370.135101 Da
  • ChemSpider ID900749

More details:

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

2-Thiazolamine, N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-4-(4-méthoxyphényl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
[2-(3,4-dimethoxyphenyl)ethyl][4-(4-methoxyphenyl)(1,3-thiazol-2-yl)]amine
[2-(3,4-Dimethoxy-phenyl)-ethyl]-[4-(4-methoxy-phenyl)-thiazol-2-yl]-amine
315706-98-0 [RN]
AC1LKVG2
AGN-PC-0JZUG0
AKOS000569882
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11556019 [DBID]
BAS 03572863 [DBID]
ZINC00728148 [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: 540.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.5±32.9 °C
    Index of Refraction: 1.610
    Molar Refractivity: 106.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1272.31
    ACD/KOC (pH 5.5): 5739.82
    ACD/LogD (pH 7.4): 4.41
    ACD/BCF (pH 7.4): 1323.88
    ACD/KOC (pH 7.4): 5972.47
    Polar Surface Area: 81 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 306.1±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-010  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  0.2212
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.176E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -12.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7878
   Biowin2 (Non-Linear Model)     :   0.9594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9963  (months      )
   Biowin4 (Primary Survey Model) :   3.3677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0987
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0056
 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):  4.64E-006 Pa (3.48E-008 mm Hg)
  Log Koa (Koawin est  ): 17.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.647 
       Octanol/air (Koa) model:  1.36E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.8898 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.599E+005
      Log Koc:  5.204 

 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 = 3.198 (BCF = 1577)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.227E+011  hours   (9.28E+009 days)
    Half-Life from Model Lake :  2.43E+012  hours   (1.012E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       7.02e-007       3.21         1000       
   Water     5.92            1.44e+003    1000       
   Soil      73.5            2.88e+003    1000       
   Sediment  20.6            1.3e+004     0          
     Persistence Time: 3.58e+003 hr

    Click to predict properties on the Chemicalize site


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