ChemSpider 2D Image | (5R)-5-Butyl-2-(4-chlorophenyl)-5-ethyl-1,2,4-triazolidine-3-thione | C14H20ClN3S

(5R)-5-Butyl-2-(4-chlorophenyl)-5-ethyl-1,2,4-triazolidine-3-thione

  • Molecular FormulaC14H20ClN3S
  • Average mass297.847 Da
  • Monoisotopic mass297.106659 Da
  • ChemSpider ID1292439

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5R)-5-Butyl-2-(4-chlorophenyl)-5-ethyl-1,2,4-triazolidine-3-thione [ACD/IUPAC Name]
(5R)-5-Butyl-2-(4-chlorophényl)-5-éthyl-1,2,4-triazolidine-3-thione [French] [ACD/IUPAC Name]
(5R)-5-Butyl-2-(4-chlorphenyl)-5-ethyl-1,2,4-triazolidin-3-thion [German] [ACD/IUPAC Name]
1,2,4-Triazolidine-3-thione, 5-butyl-2-(4-chlorophenyl)-5-ethyl-, (5R)- [ACD/Index Name]

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

ZINC01817849 [DBID]
ZINC02318967 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 378.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 182.7±28.4 °C
Index of Refraction: 1.622
Molar Refractivity: 84.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1855.53
ACD/KOC (pH 5.5): 7605.96
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1855.72
ACD/KOC (pH 7.4): 7606.74
Polar Surface Area: 59 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 241.1±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-008  (Modified Grain method)
    Subcooled liquid VP: 7.16E-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):  1.49
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8952 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.893E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -3.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5580
   Biowin2 (Non-Linear Model)     :   0.3955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3664  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1152
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2229
 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):  9.55E-005 Pa (7.16E-007 mm Hg)
  Log Koa (Koawin est  ): 9.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0314 
       Octanol/air (Koa) model:  0.000519 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.532 
       Mackay model           :  0.715 
       Octanol/air (Koa) model:  0.0399 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.0836 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.624 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2168
      Log Koc:  3.336 

 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 = 3.751 (BCF = 5636)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      146.7  hours   (6.114 days)
    Half-Life from Model Lake :       1745  hours   (72.73 days)

 Removal In Wastewater Treatment:
    Total removal:              90.95  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.17  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0388          1.9          1000       
   Water     5.15            900          1000       
   Soil      40.6            1.8e+003     1000       
   Sediment  54.2            8.1e+003     0          
     Persistence Time: 2.22e+003 hr

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