ChemSpider 2D Image | 4-(5-Methyl-2-furanyl)-2-thiazolamine | C8H8N2OS

4-(5-Methyl-2-furanyl)-2-thiazolamine

  • Molecular FormulaC8H8N2OS
  • Average mass180.227 Da
  • Monoisotopic mass180.035736 Da
  • ChemSpider ID1584148

More details:

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

1634-46-4 [RN]
2-Thiazolamine, 4-(5-methyl-2-furanyl)- [ACD/Index Name]
4-(5-Methyl-2-furanyl)-2-thiazolamine
4-(5-Methyl-2-furyl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-(5-Methyl-2-furyl)-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-(5-Méthyl-2-furyl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
4-(5-methylfuran-2-yl)-1,3-thiazol-2-amine
4-(5-Methylfuran-2-yl)thiazol-2-amine
MFCD00503492 [MDL number]
[1634-46-4] [RN]
More...

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

BAS 08770429 [DBID]
ZINC02650142 [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: 330.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 153.7±23.7 °C
Index of Refraction: 1.619
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.09
ACD/KOC (pH 5.5): 179.69
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.56
ACD/KOC (pH 7.4): 188.02
Polar Surface Area: 80 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 138.8±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000411 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):  397
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8132.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.724E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -8.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4827
   Biowin2 (Non-Linear Model)     :   0.2931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5911  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0844
   Biowin6 (MITI Non-Linear Model):   0.0378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0998
 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):  0.0548 Pa (0.000411 mm Hg)
  Log Koa (Koawin est  ): 10.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47E-005 
       Octanol/air (Koa) model:  0.0171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00197 
       Mackay model           :  0.00436 
       Octanol/air (Koa) model:  0.577 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.3698 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  805.4
      Log Koc:  2.906 

 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 = 1.230 (BCF = 17)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.895E+006  hours   (2.873E+005 days)
    Half-Life from Model Lake : 7.522E+007  hours   (3.134E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.000937        2.84         1000       
   Water     16              900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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