ChemSpider 2D Image | 5-Cyclopropyl-1H-tetrazole | C4H6N4

5-Cyclopropyl-1H-tetrazole

  • Molecular FormulaC4H6N4
  • Average mass110.117 Da
  • Monoisotopic mass110.059242 Da
  • ChemSpider ID286195

More details:

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

27943-07-3 [RN]
2H-Tetrazole, 5-cyclopropyl- [ACD/Index Name]
5-CYCLOPROPYL-1H-1,2,3,4-TETRAZOLE
5-Cyclopropyl-1H-tetrazol [German] [ACD/IUPAC Name]
5-Cyclopropyl-1H-tetrazole [ACD/IUPAC Name]
5-Cyclopropyl-1H-tétrazole [French] [ACD/IUPAC Name]
5-Cyclopropyl-2H-1,2,3,4-tetraazole
5-cyclopropyl-2H-tetraazole
2H-Tetrazole,5-cyclopropyl-
5-cyclopropyl-1(2)H-tetrazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00221169 [DBID]
NSC282035 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 284.2±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.3±3.0 kJ/mol
    Flash Point: 142.8±15.6 °C
    Index of Refraction: 1.635
    Molar Refractivity: 27.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.81
    ACD/LogD (pH 5.5): -0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.95
    ACD/LogD (pH 7.4): -1.79
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 54 Å2
    Polarizability: 10.7±0.5 10-24cm3
    Surface Tension: 95.2±3.0 dyne/cm
    Molar Volume: 75.4±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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00578  (Modified Grain method)
    Subcooled liquid VP: 0.0178 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):  8504
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6443e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.848E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -4.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7498
   Biowin2 (Non-Linear Model)     :   0.8831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8810  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4142
   Biowin6 (MITI Non-Linear Model):   0.5205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5147
 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):  2.37 Pa (0.0178 mm Hg)
  Log Koa (Koawin est  ): 4.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-006 
       Octanol/air (Koa) model:  6.59E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.57E-005 
       Mackay model           :  0.000101 
       Octanol/air (Koa) model:  5.27E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3525 E-12 cm3/molecule-sec
      Half-Life =    30.346 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.34E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  540.1
      Log Koc:  2.732 

 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: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1174  hours   (48.9 days)
    Half-Life from Model Lake : 1.289E+004  hours   (537.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.18            728          1000       
   Water     42.6            360          1000       
   Soil      52.2            720          1000       
   Sediment  0.0783          3.24e+003    0          
     Persistence Time: 432 hr

    Click to predict properties on the Chemicalize site


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