ChemSpider 2D Image | 4-(6-Methoxy-2-naphthyl)-1,3-thiazol-2-amine | C14H12N2OS

4-(6-Methoxy-2-naphthyl)-1,3-thiazol-2-amine

  • Molecular FormulaC14H12N2OS
  • Average mass256.323 Da
  • Monoisotopic mass256.067047 Da
  • ChemSpider ID3162679

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

2-Thiazolamine, 4-(6-methoxy-2-naphthalenyl)- [ACD/Index Name]
4-(6-Methoxy-2-naphthyl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-(6-Methoxy-2-naphthyl)-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-(6-Méthoxy-2-naphtyl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
195824-61-4 [RN]
2-Amino-4-(2-(6-methoxynaphthyl))thiazole
4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-2-amine
4-(6-methoxynaphthalen-2-yl)thiazol-2-amine
4-(6-Methoxy-naphthalen-2-yl)-thiazol-2-ylamine
F0018-0323
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00245615 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 475.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 241.4±23.2 °C
    Index of Refraction: 1.696
    Molar Refractivity: 76.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 198.51
    ACD/KOC (pH 5.5): 1517.96
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 206.77
    ACD/KOC (pH 7.4): 1581.11
    Polar Surface Area: 76 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 197.8±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-008  (Modified Grain method)
    Subcooled liquid VP: 1.29E-006 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):  11.31
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.582 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.065E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -10.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5237
   Biowin2 (Non-Linear Model)     :   0.4281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0451
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0113
 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):  0.000172 Pa (1.29E-006 mm Hg)
  Log Koa (Koawin est  ): 14.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0174 
       Octanol/air (Koa) model:  70.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.387 
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.1373 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7250
      Log Koc:  3.860 

 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 = 2.262 (BCF = 182.9)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.562E+009  hours   (6.509E+007 days)
    Half-Life from Model Lake : 1.704E+010  hours   (7.101E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       8.05e-006       3.24         1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.85            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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