ChemSpider 2D Image | 2-Methyl-4-(5-nitro-2-furyl)-1,3-thiazole | C8H6N2O3S

2-Methyl-4-(5-nitro-2-furyl)-1,3-thiazole

  • Molecular FormulaC8H6N2O3S
  • Average mass210.210 Da
  • Monoisotopic mass210.009918 Da
  • ChemSpider ID37320

More details:

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

2-Methyl-4-(5-nitro-2-furyl)-1,3-thiazol [German] [ACD/IUPAC Name]
2-Methyl-4-(5-nitro-2-furyl)-1,3-thiazole [ACD/IUPAC Name]
2-Méthyl-4-(5-nitro-2-furyl)-1,3-thiazole [French] [ACD/IUPAC Name]
Thiazole, 2-methyl-4-(5-nitro-2-furanyl)- [ACD/Index Name]
2-Methyl-4-(5-nitro-2-furanyl)thiazole
2-methyl-4-(5-nitro-2-furyl)thiazole
53757-29-2 [RN]
MFCD00869250
Thiazole, 2-methyl-4-(5-nitro-2-furyl)-

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

BRN 1077089 [DBID]
CCRIS 1142 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 348.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 164.7±25.1 °C
Index of Refraction: 1.604
Molar Refractivity: 51.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.51
ACD/KOC (pH 5.5): 270.11
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.51
ACD/KOC (pH 7.4): 270.17
Polar Surface Area: 100 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 148.3±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000194 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):  117.6
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  324.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.951E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -7.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3971
   Biowin2 (Non-Linear Model)     :   0.1292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4902  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0347
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0360
 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):  0.0259 Pa (0.000194 mm Hg)
  Log Koa (Koawin est  ): 9.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000116 
       Octanol/air (Koa) model:  0.00145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00417 
       Mackay model           :  0.00919 
       Octanol/air (Koa) model:  0.104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1260 E-12 cm3/molecule-sec
      Half-Life =     0.961 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00668 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3432
      Log Koc:  3.536 

 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 = 1.219 (BCF = 16.54)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.632E+005  hours   (2.763E+004 days)
    Half-Life from Model Lake : 7.235E+006  hours   (3.015E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.0105          23.1         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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