ChemSpider 2D Image | 1H-Tetrazol-1-ylacetyl chloride | C3H3ClN4O

1H-Tetrazol-1-ylacetyl chloride

  • Molecular FormulaC3H3ClN4O
  • Average mass146.535 Da
  • Monoisotopic mass145.999542 Da
  • ChemSpider ID13825513

More details:

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

1H-Tetrazol-1-ylacetyl chloride [ACD/IUPAC Name]
1H-Tetrazol-1-ylacetylchlorid [German] [ACD/IUPAC Name]
1H-Tetrazole-1-acetyl chloride [ACD/Index Name]
41223-92-1 [RN]
Chlorure de 1H-tétrazol-1-ylacétyle [French] [ACD/IUPAC Name]
(1H-Tetrazol-1-yl)acetyl chloride
2-(tetrazol-1-yl)acetyl chloride
MFCD02094027 [MDL number]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 263.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.1±3.0 kJ/mol
    Flash Point: 113.0±27.9 °C
    Index of Refraction: 1.702
    Molar Refractivity: 32.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.21
    ACD/LogD (pH 5.5): -0.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 20.05
    ACD/LogD (pH 7.4): -0.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 20.05
    Polar Surface Area: 61 Å2
    Polarizability: 12.8±0.5 10-24cm3
    Surface Tension: 71.7±7.0 dyne/cm
    Molar Volume: 83.6±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) =  -2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0268  (Modified Grain method)
    Subcooled liquid VP: 0.0713 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):  3.826e+005
       log Kow used: -2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.351E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.34  (KowWin est)
  Log Kaw used:  -5.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6778
   Biowin2 (Non-Linear Model)     :   0.7166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8753  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3338
   Biowin6 (MITI Non-Linear Model):   0.2396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7666
 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):  9.51 Pa (0.0713 mm Hg)
  Log Koa (Koawin est  ): 2.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-007 
       Octanol/air (Koa) model:  2.33E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-005 
       Mackay model           :  2.52E-005 
       Octanol/air (Koa) model:  1.86E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1626 E-12 cm3/molecule-sec
      Half-Life =    65.790 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.83E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.51
      Log Koc:  1.703 

 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: -2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6008  hours   (250.3 days)
    Half-Life from Model Lake : 6.564E+004  hours   (2735 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.2             1.58e+003    1000       
   Water     40.6            360          1000       
   Soil      57.1            720          1000       
   Sediment  0.0742          3.24e+003    0          
     Persistence Time: 508 hr

    Click to predict properties on the Chemicalize site


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