Found 1743 results

Search term: MF = 'C_{8}H_{15}N_{3}S'
ChemSpider 2D Image | 4,5-di(propan-2-yl)-4H-1,2,4-triazole-3-thiol | C8H15N3S

4,5-di(propan-2-yl)-4H-1,2,4-triazole-3-thiol

  • Molecular FormulaC8H15N3S
  • Average mass185.290 Da
  • Monoisotopic mass185.098663 Da
  • ChemSpider ID2956940

More details:

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

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4,5-bis(1-methylethyl)- [ACD/Index Name]
4,5-di(propan-2-yl)-4H-1,2,4-triazole-3-thiol
4,5-Diisopropyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4,5-Diisopropyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4,5-Diisopropyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
667437-59-4 [RN]
[667437-59-4] [RN]
3,4-di(propan-2-yl)-1H-1,2,4-triazole-5-thione
4,5-bis(methylethyl)-1,2,4-triazole-3-thiol
4,5-Diisopropyl-4H-[1,2,4]triazole-3-thiol
More...

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

MFCD03423414 [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: 301.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 136.0±23.2 °C
Index of Refraction: 1.592
Molar Refractivity: 53.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.74
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.26
Polar Surface Area: 70 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 33.6±7.0 dyne/cm
Molar Volume: 158.2±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.29E-006  (Modified Grain method)
    Subcooled liquid VP: 8.35E-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):  75.16
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.365E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -3.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8695
   Biowin2 (Non-Linear Model)     :   0.9556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7355  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7858  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1878
   Biowin6 (MITI Non-Linear Model):   0.1131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3818
 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):  0.0111 Pa (8.35E-005 mm Hg)
  Log Koa (Koawin est  ): 7.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000269 
       Octanol/air (Koa) model:  4.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00964 
       Mackay model           :  0.0211 
       Octanol/air (Koa) model:  0.00036 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.0973 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.5
      Log Koc:  2.219 

 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 = 1.860 (BCF = 72.4)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        287  hours   (11.96 days)
    Half-Life from Model Lake :       3245  hours   (135.2 days)

 Removal In Wastewater Treatment:
    Total removal:               9.68  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.38  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0789          1.71         1000       
   Water     18.4            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.873           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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