ChemSpider 2D Image | Fanft | C8H5N3O4S

Fanft

  • Molecular FormulaC8H5N3O4S
  • Average mass239.208 Da
  • Monoisotopic mass239.000076 Da
  • ChemSpider ID30110

More details:

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

2-(Formylamino)-4-(5-nitro-2-furyl)thiazole
24554-26-5 [RN]
7N99PZG62O
Fanft
Formamide, N-(4-(5-nitro-2-furanyl)-2-thiazolyl)-
Formamide, N-[4-(5-nitro-2-furanyl)-2-thiazolyl]- [ACD/Index Name]
N-[4-(5-Nitro-2-furyl)-1,3-thiazol-2-yl]formamid [German] [ACD/IUPAC Name]
N-[4-(5-Nitro-2-furyl)-1,3-thiazol-2-yl]formamide [ACD/IUPAC Name]
N-[4-(5-Nitro-2-furyl)-1,3-thiazol-2-yl]formamide [French] [ACD/IUPAC Name]
N-[4-(5-nitro-2-furyl)-2-thiazolyl]formamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 308 [DBID]
NSC 155010 [DBID]
NSC155010 [DBID]
ZINC04426761 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 441.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.6±31.5 °C
Index of Refraction: 1.676
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.82
ACD/KOC (pH 5.5): 73.01
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.54
ACD/KOC (pH 7.4): 65.73
Polar Surface Area: 129 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 73.1±3.0 dyne/cm
Molar Volume: 148.8±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-008  (Modified Grain method)
    Subcooled liquid VP: 8.53E-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):  300.2
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15123 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.919E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -13.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5388
   Biowin2 (Non-Linear Model)     :   0.4488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4468  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0358
   Biowin6 (MITI Non-Linear Model):   0.0039
 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):  0.000114 Pa (8.53E-007 mm Hg)
  Log Koa (Koawin est  ): 14.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0264 
       Octanol/air (Koa) model:  223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.488 
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7292 E-12 cm3/molecule-sec
      Half-Life =     0.912 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.583 (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 = 0.712 (BCF = 5.152)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.975E+011  hours   (2.073E+010 days)
    Half-Life from Model Lake : 5.428E+012  hours   (2.262E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       4.27e-008       21.9         1000       
   Water     26.3            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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