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Search term: MF = 'C_{19}H_{20}N_{6}S_{2}'
ChemSpider 2D Image | 1-{[(1,3-Benzothiazol-2-ylmethyl)(methyl)amino]methyl}-4-(2,5-dimethylphenyl)-1,4-dihydro-5H-tetrazole-5-thione | C19H20N6S2

1-{[(1,3-Benzothiazol-2-ylmethyl)(methyl)amino]methyl}-4-(2,5-dimethylphenyl)-1,4-dihydro-5H-tetrazole-5-thione

  • Molecular FormulaC19H20N6S2
  • Average mass396.532 Da
  • Monoisotopic mass396.119080 Da
  • ChemSpider ID7570238

More details:

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

1-{[(1,3-Benzothiazol-2-ylmethyl)(methyl)amino]methyl}-4-(2,5-dimethylphenyl)-1,4-dihydro-5H-tetrazol-5-thion [German] [ACD/IUPAC Name]
1-{[(1,3-Benzothiazol-2-ylmethyl)(methyl)amino]methyl}-4-(2,5-dimethylphenyl)-1,4-dihydro-5H-tetrazole-5-thione [ACD/IUPAC Name]
1-{[(1,3-Benzothiazol-2-ylméthyl)(méthyl)amino]méthyl}-4-(2,5-diméthylphényl)-1,4-dihydro-5H-tétrazole-5-thione [French] [ACD/IUPAC Name]
5H-Tetrazole-5-thione, 1-[[(2-benzothiazolylmethyl)methylamino]methyl]-4-(2,5-dimethylphenyl)-1,4-dihydro- [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: 511.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 262.9±32.9 °C
Index of Refraction: 1.724
Molar Refractivity: 115.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 407.23
ACD/KOC (pH 5.5): 2567.15
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 408.12
ACD/KOC (pH 7.4): 2572.77
Polar Surface Area: 108 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 291.4±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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-013  (Modified Grain method)
    Subcooled liquid VP: 2.3E-010 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):  0.02831
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.500E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  -9.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4628
   Biowin2 (Non-Linear Model)     :   0.0243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9184  (months      )
   Biowin4 (Primary Survey Model) :   2.8506  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4178
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7112
 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):  3.07E-008 Pa (2.3E-010 mm Hg)
  Log Koa (Koawin est  ): 16.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97.8 
       Octanol/air (Koa) model:  2.29E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.1342 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.375E+004
      Log Koc:  4.138 

 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 = 4.673 (BCF = 4.707e+004)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.522E+008  hours   (1.468E+007 days)
    Half-Life from Model Lake : 3.842E+009  hours   (1.601E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.00934         1.2          1000       
   Water     1.47            1.44e+003    1000       
   Soil      33.4            2.88e+003    1000       
   Sediment  65.1            1.3e+004     0          
     Persistence Time: 4.88e+003 hr

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