ChemSpider 2D Image | 4-({[(5-Chloro-2-thienyl)methyl](methyl)amino}methyl)-4H-1,2,4-triazole-3-carbonitrile | C10H10ClN5S

4-({[(5-Chloro-2-thienyl)methyl](methyl)amino}methyl)-4H-1,2,4-triazole-3-carbonitrile

  • Molecular FormulaC10H10ClN5S
  • Average mass267.738 Da
  • Monoisotopic mass267.034546 Da
  • ChemSpider ID7409177

More details:

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

4-({[(5-Chlor-2-thienyl)methyl](methyl)amino}methyl)-4H-1,2,4-triazol-3-carbonitril [German] [ACD/IUPAC Name]
4-({[(5-Chloro-2-thienyl)methyl](methyl)amino}methyl)-4H-1,2,4-triazole-3-carbonitrile [ACD/IUPAC Name]
4-({[(5-Chloro-2-thiényl)méthyl](méthyl)amino}méthyl)-4H-1,2,4-triazole-3-carbonitrile [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole-3-carbonitrile, 4-[[[(5-chloro-2-thienyl)methyl]methylamino]methyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 405.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 199.2±31.5 °C
Index of Refraction: 1.691
Molar Refractivity: 71.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 4.90
ACD/KOC (pH 5.5): 104.68
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.56
ACD/KOC (pH 7.4): 118.83
Polar Surface Area: 86 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 57.8±7.0 dyne/cm
Molar Volume: 187.4±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-007  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  8718
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12895 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.425E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -9.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5394
   Biowin2 (Non-Linear Model)     :   0.4043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0637  (months      )
   Biowin4 (Primary Survey Model) :   2.9429  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0726
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9883
 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):  0.00199 Pa (1.49E-005 mm Hg)
  Log Koa (Koawin est  ): 10.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  0.0215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0517 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.633 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.8224 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.383 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7606
      Log Koc:  3.881 

 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 = 0.271 (BCF = 1.867)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.886E+008  hours   (7.858E+006 days)
    Half-Life from Model Lake : 2.057E+009  hours   (8.572E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       5.39e-005       2.76         1000       
   Water     39.4            1.44e+003    1000       
   Soil      60.5            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

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