ChemSpider 2D Image | (5Z)-5-{[5-(3-Nitrophenyl)-2-furyl]methylene}-2-thioxo-4-imidazolidinone | C14H9N3O4S

(5Z)-5-{[5-(3-Nitrophenyl)-2-furyl]methylene}-2-thioxo-4-imidazolidinone

  • Molecular FormulaC14H9N3O4S
  • Average mass315.304 Da
  • Monoisotopic mass315.031372 Da
  • ChemSpider ID1526441

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-{[5-(3-Nitrophenyl)-2-furyl]methylen}-2-thioxo-4-imidazolidinon [German] [ACD/IUPAC Name]
(5Z)-5-{[5-(3-Nitrophenyl)-2-furyl]methylene}-2-thioxo-4-imidazolidinone [ACD/IUPAC Name]
(5Z)-5-{[5-(3-Nitrophényl)-2-furyl]méthylène}-2-thioxo-4-imidazolidinone [French] [ACD/IUPAC Name]
(5Z)-5-{[5-(3-Nitrophenyl)-2-furyl]methylene}-2-thioxoimidazolidin-4-one
4-Imidazolidinone, 5-[[5-(3-nitrophenyl)-2-furanyl]methylene]-2-thioxo-, (5Z)- [ACD/Index Name]
(5Z)-5-{[5-(3-NITROPHENYL)FURAN-2-YL]METHYLIDENE}-2-SULFANYLIDENEIMIDAZOLIDIN-4-ONE
5-[5-(3-Nitro-phenyl)-furan-2-ylmethylene]-2-thioxo-imidazolidin-4-one
5-{[5-(3-nitrophenyl)(2-furyl)]methylene}-2-thioxo-1,3-diazolidin-4-one

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

BAS 00320448 [DBID]
BIM-0025500.P001 [DBID]
ZINC02421289 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.735
Molar Refractivity: 80.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.43
ACD/KOC (pH 5.5): 266.58
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 4.75
ACD/KOC (pH 7.4): 72.60
Polar Surface Area: 132 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 85.2±5.0 dyne/cm
Molar Volume: 201.1±5.0 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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-013  (Modified Grain method)
    Subcooled liquid VP: 1.99E-010 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):  13.28
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.131E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -11.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7127
   Biowin2 (Non-Linear Model)     :   0.8030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2244  (months      )
   Biowin4 (Primary Survey Model) :   3.6953  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1047
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1598
 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):  2.65E-008 Pa (1.99E-010 mm Hg)
  Log Koa (Koawin est  ): 14.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  113 
       Octanol/air (Koa) model:  44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.7816 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.945 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3568
      Log Koc:  3.552 

 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 = 1.542 (BCF = 34.8)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.366E+009  hours   (3.903E+008 days)
    Half-Life from Model Lake : 1.022E+011  hours   (4.257E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.00398         1.65         1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.236           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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