ChemSpider 2D Image | Nifuratel | C10H11N3O5S

Nifuratel

  • Molecular FormulaC10H11N3O5S
  • Average mass285.276 Da
  • Monoisotopic mass285.041931 Da
  • ChemSpider ID4938579
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

225-576-2 [EINECS]
2314
2-Oxazolidinone, 5-((methylthio)methyl)-3-(((5-nitro-2-furanyl)methylene)amino)-
2-Oxazolidinone, 5-[(methylthio)methyl]-3-[[(1E)-(5-nitro-2-furanyl)methylene]amino]- [ACD/Index Name]
4936-47-4 [RN]
5-((Methylthio)methyl)-3-((5-nitrofurfurylidene)amino)-2-oxazolidinone
5-(Methylmercaptomethyl)-3-(5-nitro-2-furfurylideneamino)-2-oxazolidinone
5-[(Methylsulfanyl)methyl]-3-{(E)-[(5-nitro-2-furyl)methylen]amino}-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
5-[(Methylsulfanyl)methyl]-3-{(E)-[(5-nitro-2-furyl)methylene]amino}-1,3-oxazolidin-2-one [ACD/IUPAC Name]
5-[(Méthylsulfanyl)méthyl]-3-{(E)-[(5-nitro-2-furyl)méthylène]amino}-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D01050 [DBID]
NF 113 [DBID] [NF]
SAP 113 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 423.6±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 210.0±30.9 °C
Index of Refraction: 1.666
Molar Refractivity: 67.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.24
ACD/KOC (pH 5.5): 129.09
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.24
ACD/KOC (pH 7.4): 129.09
Polar Surface Area: 126 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 65.5±7.0 dyne/cm
Molar Volume: 181.4±7.0 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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-008  (Modified Grain method)
    Subcooled liquid VP: 1.69E-006 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):  305.5
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  463.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.561E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -10.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3067
   Biowin2 (Non-Linear Model)     :   0.0279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3992  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2355
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3301
 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):  0.000225 Pa (1.69E-006 mm Hg)
  Log Koa (Koawin est  ): 12.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0133 
       Octanol/air (Koa) model:  0.432 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.325 
       Mackay model           :  0.516 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9010 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.42 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4780
      Log Koc:  3.679 

 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 = 0.472 (BCF = 2.962)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.145E+009  hours   (8.938E+007 days)
    Half-Life from Model Lake :  2.34E+010  hours   (9.75E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       8.49e-006       5.98         1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

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