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Search term: MF = 'C_{12}H_{17}N_{3}S'
ChemSpider 2D Image | 5-Methyl-2-phenyl-5-propyl-1,2,4-triazolidine-3-thione | C12H17N3S

5-Methyl-2-phenyl-5-propyl-1,2,4-triazolidine-3-thione

  • Molecular FormulaC12H17N3S
  • Average mass235.348 Da
  • Monoisotopic mass235.114319 Da
  • ChemSpider ID2121461

More details:

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

1,2,4-Triazolidine-3-thione, 5-methyl-2-phenyl-5-propyl- [ACD/Index Name]
39263-70-2 [RN]
5-Methyl-2-phenyl-5-propyl-1,2,4-triazolidin-3-thion [German] [ACD/IUPAC Name]
5-Methyl-2-phenyl-5-propyl-1,2,4-triazolidine-3-thione [ACD/IUPAC Name]
5-Méthyl-2-phényl-5-propyl-1,2,4-triazolidine-3-thione [French] [ACD/IUPAC Name]
(5S)-5-Methyl-2-phenyl-5-propyl-1,2,4-triazolidine-3-thione [ACD/IUPAC Name]
5-methyl-2-phenyl-5-propyl-2,5-dihydro-1H-1,2,4-triazol-3-yl hydrosulfide
AC1MDY9Y
AGN-PC-0JUY33
AKOS001713289
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/33693003 [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: 307.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.8±3.0 kJ/mol
    Flash Point: 140.0±23.2 °C
    Index of Refraction: 1.636
    Molar Refractivity: 70.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 73.89
    ACD/KOC (pH 5.5): 757.01
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.90
    ACD/KOC (pH 7.4): 757.20
    Polar Surface Area: 59 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 55.9±5.0 dyne/cm
    Molar Volume: 197.6±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-007  (Modified Grain method)
    Subcooled liquid VP: 7.64E-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):  82.23
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.980E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -3.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7898
   Biowin2 (Non-Linear Model)     :   0.9194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4348  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0260
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4322
 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):  0.00102 Pa (7.64E-006 mm Hg)
  Log Koa (Koawin est  ): 7.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00295 
       Octanol/air (Koa) model:  1.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0961 
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  0.00127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.3130 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  365.4
      Log Koc:  2.563 

 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 = 2.498 (BCF = 315.1)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      169.8  hours   (7.074 days)
    Half-Life from Model Lake :       1981  hours   (82.53 days)

 Removal In Wastewater Treatment:
    Total removal:              37.49  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.93  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0781          1.82         1000       
   Water     16.3            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  5.45            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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