ChemSpider 2D Image | 5-[(5-Methyl-2-furyl)methyl]-1,3-thiazol-2-amine | C9H10N2OS

5-[(5-Methyl-2-furyl)methyl]-1,3-thiazol-2-amine

  • Molecular FormulaC9H10N2OS
  • Average mass194.253 Da
  • Monoisotopic mass194.051376 Da
  • ChemSpider ID598023

More details:

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

2-Thiazolamine, 5-[(5-methyl-2-furanyl)methyl]- [ACD/Index Name]
5-[(5-Methyl-2-furyl)methyl]-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
5-[(5-Methyl-2-furyl)methyl]-1,3-thiazol-2-amine [ACD/IUPAC Name]
5-[(5-Méthyl-2-furyl)méthyl]-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
2-amino-5-[(5-methylfur-2-yl)-methyl]thiazole
308104-99-6 [RN]
5-((5-Methylfuran-2-yl)methyl)thiazol-2-amine
5-(5-Methyl-furan-2-ylmethyl)-thiazol-2-ylamine
5-[(5-methyl-2-furyl)methyl]-1,3-thiazole-2-ylamine
5-[(5-methylfuran-2-yl)methyl]-1,3-thiazol-2-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2385/0100919 [DBID]
Enamine_001361 [DBID]
MLS000097995 [DBID]
SMR000060644 [DBID]
ZINC00053631 [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: 336.0±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.9±3.0 kJ/mol
    Flash Point: 157.0±25.1 °C
    Index of Refraction: 1.616
    Molar Refractivity: 53.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 12.60
    ACD/KOC (pH 5.5): 198.60
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 16.19
    ACD/KOC (pH 7.4): 255.18
    Polar Surface Area: 80 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 152.9±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000477 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):  128.8
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2545.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.266E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -8.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5307
   Biowin2 (Non-Linear Model)     :   0.3770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4852  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0130
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2216
 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):  0.0636 Pa (0.000477 mm Hg)
  Log Koa (Koawin est  ): 11.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E-005 
       Octanol/air (Koa) model:  0.0452 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0017 
       Mackay model           :  0.00376 
       Octanol/air (Koa) model:  0.783 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.5810 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00273 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1455
      Log Koc:  3.163 

 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 = 1.609 (BCF = 40.6)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.135E+006  hours   (2.556E+005 days)
    Half-Life from Model Lake : 6.693E+007  hours   (2.789E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.00101         1.89         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.294           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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