ChemSpider 2D Image | thiofuradene | C8H8N4O3S

thiofuradene

  • Molecular FormulaC8H8N4O3S
  • Average mass240.239 Da
  • Monoisotopic mass240.031708 Da
  • ChemSpider ID7832792

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(5-Nitrofurfurylideneamino)imidazolidine-2-thione
1-{(E)-[(5-Nitro-2-furyl)methylen]amino}-2-imidazolidinthion [German] [ACD/IUPAC Name]
1-{(E)-[(5-Nitro-2-furyl)methylene]amino}-2-imidazolidinethione [ACD/IUPAC Name]
1-{(E)-[(5-Nitro-2-furyl)méthylène]amino}-2-imidazolidinethione [French] [ACD/IUPAC Name]
1-{[(E)-(5-Nitro-2-furyl)methylen]amino}-2-imidazolidinthion
1-{[(E)-(5-Nitro-2-furyl)methylene]amino}-2-imidazolidinethione
1-{[(E)-(5-Nitro-2-furyl)méthylène]amino}-2-imidazolidinethione
1-{[(E)-(5-Nitro-2-furyl)methylene]amino}imidazolidine-2-thione
2240-21-3 [RN]
2-Imidazolidinethione, 1-[[(1E)-(5-nitro-2-furanyl)methylene]amino]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

07GHB395FB [DBID]
1004 [DBID]
AI3-52818 [DBID]
NF 441 [DBID] [NF]
NSC 273932 [DBID]
NSC273932 [DBID]
UNII:07GHB395FB [DBID]
UNII-07GHB395FB [DBID]
USAF EA-7 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 377.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 182.2±30.7 °C
Index of Refraction: 1.743
Molar Refractivity: 58.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.50
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 2.32
ACD/KOC (pH 5.5): 63.52
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.32
ACD/KOC (pH 7.4): 63.53
Polar Surface Area: 119 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 70.5±7.0 dyne/cm
Molar Volume: 145.2±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-008  (Modified Grain method)
    MP  (exp database):  255 dec deg C
    Subcooled liquid VP: 4.8E-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):  359.8
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  530.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.309E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -7.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5383
   Biowin2 (Non-Linear Model)     :   0.4452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4445  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0174
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3437
 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):  0.00064 Pa (4.8E-006 mm Hg)
  Log Koa (Koawin est  ): 9.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00469 
       Octanol/air (Koa) model:  0.00116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.145 
       Mackay model           :  0.273 
       Octanol/air (Koa) model:  0.0848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.6242 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.416 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  523.1
      Log Koc:  2.719 

 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 = 0.636 (BCF = 4.325)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.184E+006  hours   (1.327E+005 days)
    Half-Life from Model Lake : 3.474E+007  hours   (1.447E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.00906         2.83         1000       
   Water     28.5            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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