ChemSpider 2D Image | Mdl-27266 | C11H12ClN3O

Mdl-27266

  • Molecular FormulaC11H12ClN3O
  • Average mass237.686 Da
  • Monoisotopic mass237.066895 Da
  • ChemSpider ID54667

More details:

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

116114-14-8 [RN]
3H-1,2,4-Triazol-3-one, 5-(4-chlorophenyl)-4-ethyl-2,4-dihydro-2-methyl- [ACD/Index Name]
5-(4-CHLOROPHENYL)-4-ETHYL-2,4-DIHYDRO-2-METHYL-3H-1,2,4-TRIAZOL-3-ONE
5-(4-Chlorophenyl)-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
5-(4-Chlorophényl)-4-éthyl-2-méthyl-2,4-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
5-(4-Chlorphenyl)-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
6S2K4J17Q5
Mdl-27266
2,4-Dihydro-5-(4-chlorophenyl)-4-ethyl-2-methyl-3H-1,2,4-triazol-3-one
3-(4-Chlorophenyl)-4-ethyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 4191843 [DBID]
Mdl 27266 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 308.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 140.1±28.4 °C
Index of Refraction: 1.615
Molar Refractivity: 64.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 10.18
ACD/KOC (pH 5.5): 165.42
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.48
ACD/KOC (pH 7.4): 235.44
Polar Surface Area: 36 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 183.8±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-006  (Modified Grain method)
    Subcooled liquid VP: 7.79E-005 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):  174.7
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.296E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -7.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4520
   Biowin2 (Non-Linear Model)     :   0.0846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4673  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0943
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0811
 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):  0.0104 Pa (7.79E-005 mm Hg)
  Log Koa (Koawin est  ): 10.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000289 
       Octanol/air (Koa) model:  0.00839 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0226 
       Octanol/air (Koa) model:  0.402 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1998 E-12 cm3/molecule-sec
      Half-Life =     1.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2431
      Log Koc:  3.386 

 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 = 1.283 (BCF = 19.18)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.319E+006  hours   (1.383E+005 days)
    Half-Life from Model Lake :  3.62E+007  hours   (1.508E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.00224         31.3         1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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