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Search term: MF = 'C_{8}H_{6}ClN_{3}O_{2}'
ChemSpider 2D Image | 4-(3-Chlorophenyl)-1,2,4-triazolidine-3,5-dione | C8H6ClN3O2

4-(3-Chlorophenyl)-1,2,4-triazolidine-3,5-dione

  • Molecular FormulaC8H6ClN3O2
  • Average mass211.605 Da
  • Monoisotopic mass211.014847 Da
  • ChemSpider ID1078326

More details:

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

1,2,4-Triazolidine-3,5-dione, 4-(3-chlorophenyl)- [ACD/Index Name]
4-(3-Chlorophenyl)-1,2,4-triazolidine-3,5-dione [ACD/IUPAC Name]
4-(3-Chlorophényl)-1,2,4-triazolidine-3,5-dione [French] [ACD/IUPAC Name]
4-(3-Chlorphenyl)-1,2,4-triazolidin-3,5-dion [German] [ACD/IUPAC Name]
[1,2,4]Triazolidine-3,5-dione, 4-(3-chlorophenyl)-
4-(3-Chloro-phenyl)-[1,2,4]triazolidine-3,5-dione
52039-91-5 [RN]
MFCD03232691

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

ZERO/004546 [DBID]
ZINC01106069 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.613
Molar Refractivity: 49.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 29.34
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.30
Polar Surface Area: 61 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 141.0±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-008  (Modified Grain method)
    Subcooled liquid VP: 7.71E-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):  3425
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.954 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.317E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -9.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4644
   Biowin2 (Non-Linear Model)     :   0.1180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5249  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2513
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  0.000103 Pa (7.71E-007 mm Hg)
  Log Koa (Koawin est  ): 10.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0292 
       Octanol/air (Koa) model:  0.00446 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.513 
       Mackay model           :  0.7 
       Octanol/air (Koa) model:  0.263 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7345 E-12 cm3/molecule-sec
      Half-Life =     0.996 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.607 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.87
      Log Koc:  1.555 

 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 = 0.243 (BCF = 1.752)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.719E+007  hours   (1.55E+006 days)
    Half-Life from Model Lake : 4.057E+008  hours   (1.691E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000688        23.9         1000       
   Water     37.6            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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