ChemSpider 2D Image | N-[4-(5-Nitro-2-thienyl)-1,3-thiazol-2-yl]formamide | C8H5N3O3S2

N-[4-(5-Nitro-2-thienyl)-1,3-thiazol-2-yl]formamide

  • Molecular FormulaC8H5N3O3S2
  • Average mass255.274 Da
  • Monoisotopic mass254.977234 Da
  • ChemSpider ID38897

More details:

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

Formamide, N-[4-(5-nitro-2-thienyl)-2-thiazolyl]- [ACD/Index Name]
N-[4-(5-Nitro-2-thienyl)-1,3-thiazol-2-yl]formamid [German] [ACD/IUPAC Name]
N-[4-(5-Nitro-2-thienyl)-1,3-thiazol-2-yl]formamide [ACD/IUPAC Name]
N-[4-(5-Nitro-2-thiényl)-1,3-thiazol-2-yl]formamide [French] [ACD/IUPAC Name]
2-Formylamino-4-(5-nitro-2-thienyl)thiazole
58139-46-1 [RN]
Formamide, N-(4-(5-nitro-2-thienyl)-2-thiazolyl)-
N-(4-(5-Nitro-2-thienyl)-2-thiazolyl)formamide

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

Density: 1.6±0.1 g/cm3
Boiling Point: 467.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.2±31.5 °C
Index of Refraction: 1.730
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.79
ACD/KOC (pH 5.5): 164.92
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 7.86
ACD/KOC (pH 7.4): 147.49
Polar Surface Area: 144 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 79.5±3.0 dyne/cm
Molar Volume: 155.5±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-009  (Modified Grain method)
    Subcooled liquid VP: 1.94E-007 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):  100.9
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3688.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.005E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -13.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5311
   Biowin2 (Non-Linear Model)     :   0.3933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4113  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0836
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2321
 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):  2.59E-005 Pa (1.94E-007 mm Hg)
  Log Koa (Koawin est  ): 15.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.116 
       Octanol/air (Koa) model:  1.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.807 
       Mackay model           :  0.903 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0050 E-12 cm3/molecule-sec
      Half-Life =     2.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.855 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  129
      Log Koc:  2.110 

 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 = 1.059 (BCF = 11.45)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.458E+011  hours   (3.941E+010 days)
    Half-Life from Model Lake : 1.032E+013  hours   (4.299E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       6.03e-008       51.3         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

Click to predict properties on the Chemicalize site


Advertisement