ChemSpider 2D Image | 4-(4-Phenyl-1H-1,2,3-triazol-1-yl)-1,2,5-oxadiazol-3-amine | C10H8N6O

4-(4-Phenyl-1H-1,2,3-triazol-1-yl)-1,2,5-oxadiazol-3-amine

  • Molecular FormulaC10H8N6O
  • Average mass228.210 Da
  • Monoisotopic mass228.075958 Da
  • ChemSpider ID653147

More details:

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

1,2,5-Oxadiazol-3-amine, 4-(4-phenyl-1H-1,2,3-triazol-1-yl)- [ACD/Index Name]
292836-23-8 [RN]
4-(4-Phenyl-1H-1,2,3-triazol-1-yl)-1,2,5-oxadiazol-3-amin [German] [ACD/IUPAC Name]
4-(4-Phenyl-1H-1,2,3-triazol-1-yl)-1,2,5-oxadiazol-3-amine [ACD/IUPAC Name]
4-(4-Phényl-1H-1,2,3-triazol-1-yl)-1,2,5-oxadiazol-3-amine [French] [ACD/IUPAC Name]
4-(4-phenyltriazol-1-yl)-1,2,5-oxadiazol-3-amine
AC1LF532
AGN-PC-0JVU06
JFFWKMIDTNFKOQ-UHFFFAOYSA-
MolPort-002-538-941
More...

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

AH-034/11365413 [DBID]
CBDivE_006301 [DBID]
ZINC00191174 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 505.9±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 259.8±28.2 °C
    Index of Refraction: 1.803
    Molar Refractivity: 60.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.82
    ACD/LogD (pH 5.5): 0.90
    ACD/BCF (pH 5.5): 2.84
    ACD/KOC (pH 5.5): 73.49
    ACD/LogD (pH 7.4): 0.90
    ACD/BCF (pH 7.4): 2.84
    ACD/KOC (pH 7.4): 73.49
    Polar Surface Area: 96 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 75.4±7.0 dyne/cm
    Molar Volume: 141.0±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-007  (Modified Grain method)
    Subcooled liquid VP: 4.54E-006 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):  3855
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0899e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -12.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5332
   Biowin2 (Non-Linear Model)     :   0.4158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5819  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0752
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2039
 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):  0.000605 Pa (4.54E-006 mm Hg)
  Log Koa (Koawin est  ): 13.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00496 
       Octanol/air (Koa) model:  13.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.284 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5611 E-12 cm3/molecule-sec
      Half-Life =     1.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2079
      Log Koc:  3.318 

 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 = 0.118 (BCF = 1.311)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+011  hours   (7.087E+009 days)
    Half-Life from Model Lake : 1.856E+012  hours   (7.731E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       8.18e-008       34           1000       
   Water     39.9            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement