ChemSpider 2D Image | MFCD00674553 | C4H5N3

MFCD00674553

  • Molecular FormulaC4H5N3
  • Average mass95.103 Da
  • Monoisotopic mass95.048347 Da
  • ChemSpider ID491372

More details:






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

1H-1,2,4-Triazole, 1-ethenyl- [ACD/Index Name]
1H-1,2,4-Triazole, 1-vinyl-
1-vinyl-1,2,4-triazole
1-Vinyl-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
1-Vinyl-1H-1,2,4-triazole [ACD/IUPAC Name]
1-Vinyl-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
2764-83-2 [RN]
MFCD00674553
"1-ETHENYL-1,2,4-TRIAZOLE"|"1-ETHENYL-1H-1,2,4-TRIAZOLE"
1-ETHENYL-1,2,4-TRIAZOLE
More...

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

605827 [DBID]
95077_FLUKA [DBID]
ZINC01083359 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 188.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 67.7±22.6 °C
Index of Refraction: 1.562
Molar Refractivity: 28.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.26
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 35.20
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 35.25
Polar Surface Area: 31 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 40.5±7.0 dyne/cm
Molar Volume: 87.3±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) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.161e+004
       log Kow used: 0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9575e+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 :   1.93E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.559E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (KowWin est)
  Log Kaw used:  -3.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7023
   Biowin2 (Non-Linear Model)     :   0.8400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9890  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4642
   Biowin6 (MITI Non-Linear Model):   0.5265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4247
 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):  497 Pa (3.73 mm Hg)
  Log Koa (Koawin est  ): 3.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E-009 
       Octanol/air (Koa) model:  4.3E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.18E-007 
       Mackay model           :  4.83E-007 
       Octanol/air (Koa) model:  3.44E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4000 E-12 cm3/molecule-sec
      Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.862 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 3.5E-007 (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: 0.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      30.58  hours   (1.274 days)
    Half-Life from Model Lake :      415.4  hours   (17.31 days)

 Removal In Wastewater Treatment:
    Total removal:               2.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            5.58         1000       
   Water     48.3            360          1000       
   Soil      50.6            720          1000       
   Sediment  0.0895          3.24e+003    0          
     Persistence Time: 305 hr




                    

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