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Search term: KYRMPMCAOPMOIR-BRMMOCHJCV (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 5-Ethyl-2H-tetrazole | C3H6N4

5-Ethyl-2H-tetrazole

  • Molecular FormulaC3H6N4
  • Average mass98.106 Da
  • Monoisotopic mass98.059242 Da
  • ChemSpider ID194091

More details:






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

2H-Tetrazole, 5-ethyl- [ACD/Index Name]
5-Ethyl-2H-tetrazol [German] [ACD/IUPAC Name]
5-Ethyl-2H-tetrazole [ACD/IUPAC Name]
5-Éthyl-2H-tétrazole [French] [ACD/IUPAC Name]
[50764-78-8]
16687-59-5 [RN]
20213-42-7 [RN]
50764-78-8 [RN]
5-ethyl-1H-1,2,3,4-tetrazole
5-ethyl-1H-tetrazole
More...

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

NSC11137 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 232.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 110.2±15.6 °C
Index of Refraction: 1.523
Molar Refractivity: 24.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.65
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.42
ACD/LogD (pH 7.4): -1.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 80.2±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) =  -0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0241  (Modified Grain method)
    Subcooled liquid VP: 0.0513 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):  1.689e+004
       log Kow used: -0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8852e+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 :   8.96E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.842E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.54  (KowWin est)
  Log Kaw used:  -4.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7555
   Biowin2 (Non-Linear Model)     :   0.8996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9075  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3650
   Biowin6 (MITI Non-Linear Model):   0.3985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6347
 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):  6.84 Pa (0.0513 mm Hg)
  Log Koa (Koawin est  ): 3.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E-007 
       Octanol/air (Koa) model:  1.93E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.58E-005 
       Mackay model           :  3.51E-005 
       Octanol/air (Koa) model:  1.55E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3498 E-12 cm3/molecule-sec
      Half-Life =     7.924 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    95.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.55E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.7
      Log Koc:  2.448 

 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: -0.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      648.2  hours   (27.01 days)
    Half-Life from Model Lake :       7155  hours   (298.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.41            190          1000       
   Water     44.2            360          1000       
   Soil      50.4            720          1000       
   Sediment  0.081           3.24e+003    0          
     Persistence Time: 398 hr




                    

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