ChemSpider 2D Image | 5-(2-Thienylmethyl)-2H-tetrazole | C6H6N4S

5-(2-Thienylmethyl)-2H-tetrazole

  • Molecular FormulaC6H6N4S
  • Average mass166.204 Da
  • Monoisotopic mass166.031311 Da
  • ChemSpider ID1176848

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

2H-Tetrazole, 5-(2-thienylmethyl)- [ACD/Index Name]
5-(2-Thienylmethyl)-2H-tetrazol [German] [ACD/IUPAC Name]
5-(2-Thienylmethyl)-2H-tetrazole [ACD/IUPAC Name]
5-(2-Thiénylméthyl)-2H-tétrazole [French] [ACD/IUPAC Name]
5-(thien-2-ylmethyl)-2H-tetraazole
120855-12-1 [RN]
2-(2H-1,2,3,4-tetraazol-5-ylmethyl)thiophene
2H-Tetrazole, 5-(thiophen-2-yl)methyl-
5-(Thien-2-ylmethyl)-2H-tetrazole
5-(thiophen-2-ylmethyl)-1H-1,2,3,4-tetrazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZERO/005382 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 373.1±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 185.3±18.8 °C
    Index of Refraction: 1.655
    Molar Refractivity: 42.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.04
    ACD/LogD (pH 5.5): 0.85
    ACD/BCF (pH 5.5): 2.01
    ACD/KOC (pH 5.5): 41.79
    ACD/LogD (pH 7.4): -0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.02
    Polar Surface Area: 83 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 76.1±3.0 dyne/cm
    Molar Volume: 116.3±3.0 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) =  0.49
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  339.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  128.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.21E-005  (Modified Grain method)
        Subcooled liquid VP: 0.00024 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):  2.428e+004
           log Kow used: 0.49 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  47537 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.96E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.990E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.49  (KowWin est)
      Log Kaw used:  -5.917  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.407
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7231
       Biowin2 (Non-Linear Model)     :   0.7731
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7570  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5394  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1866
       Biowin6 (MITI Non-Linear Model):   0.1154
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4280
     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):  0.032 Pa (0.00024 mm Hg)
      Log Koa (Koawin est  ): 6.407
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.38E-005 
           Octanol/air (Koa) model:  6.27E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00337 
           Mackay model           :  0.00744 
           Octanol/air (Koa) model:  5.01E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  24.8631 E-12 cm3/molecule-sec
          Half-Life =     0.430 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.162 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00541 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3320
          Log Koc:  3.521 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.49 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.55E+004  hours   (1063 days)
        Half-Life from Model Lake : 2.783E+005  hours   (1.16E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       0.451           10.3         1000       
       Water     40.5            360          1000       
       Soil      58.9            720          1000       
       Sediment  0.0763          3.24e+003    0          
         Persistence Time: 476 hr
    
    
    
    
                        

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