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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

More details:

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

120855-12-1 [RN]
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
5-(thiophen-2-ylmethyl)-1H-1,2,3,4-tetrazole
5-[(thiophen-2-yl)methyl]-1H-1,2,3,4-tetrazole
2-(2H-1,2,3,4-tetraazol-5-ylmethyl)thiophene
2H-Tetrazole, 5-(thiophen-2-yl)methyl-
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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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


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