ChemSpider 2D Image | 2-(2,3,3-Triiodo-2-propen-1-yl)-2H-tetrazole | C4H3I3N4

2-(2,3,3-Triiodo-2-propen-1-yl)-2H-tetrazole

  • Molecular FormulaC4H3I3N4
  • Average mass487.807 Da
  • Monoisotopic mass487.749146 Da
  • ChemSpider ID119710

More details:

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

2-(2,3,3-Triiod-2-propen-1-yl)-2H-tetrazol [German] [ACD/IUPAC Name]
2-(2,3,3-Triiodo-2-propen-1-yl)-2H-tetrazole [ACD/IUPAC Name]
2-(2,3,3-Triiodo-2-propén-1-yl)-2H-tétrazole [French] [ACD/IUPAC Name]
2-(2,3,3-Triiodoprop-2-en-1-yl)-2H-tetrazole
2H-Tetrazole, 2-(2,3,3-triiodo-2-propen-1-yl)- [ACD/Index Name]
2H-Tetrazole, 2-(2,3,3-triiodo-2-propenyl)-
2-(2,3,3-Triiodo-allyl)-1H-tetrazole
2-(2,3,3-triiodoallyl)-2H-tetrazole
87427-25-6 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL359325/

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

AIDS154255 [DBID]
AIDS-154255 [DBID]
ME 1401 [DBID]

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

Density: 3.3±0.1 g/cm3
Boiling Point: 360.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 172.1±30.7 °C
Index of Refraction: 1.929
Molar Refractivity: 69.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 599.85
ACD/KOC (pH 5.5): 3389.41
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 599.85
ACD/KOC (pH 7.4): 3389.42
Polar Surface Area: 44 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 79.0±7.0 dyne/cm
Molar Volume: 146.1±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-007  (Modified Grain method)
    Subcooled liquid VP: 1.51E-005 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):  13.25
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1619.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.035E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -5.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5153
   Biowin2 (Non-Linear Model)     :   0.0195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1212  (months      )
   Biowin4 (Primary Survey Model) :   3.1439  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6815
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  0.00201 Pa (1.51E-005 mm Hg)
  Log Koa (Koawin est  ): 7.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  2.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0511 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.00185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9674 E-12 cm3/molecule-sec
      Half-Life =     3.605 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.255 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003121 E-17 cm3/molecule-sec
      Half-Life =   367.154 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2441
      Log Koc:  3.388 

 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 = 0.933 (BCF = 8.563)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.792E+004  hours   (1580 days)
    Half-Life from Model Lake : 4.139E+005  hours   (1.725E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.213           85.7         1000       
   Water     21.6            1.44e+003    1000       
   Soil      78.1            2.88e+003    1000       
   Sediment  0.0996          1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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