Found 268 results

Search term: MF = 'C_{10}H_{6}N_{4}O_{2}'

ChemSpider 2D Image | 2-(1H-1,2,4-Triazol-5-yl)-1H-isoindole-1,3(2H)-dione | C10H6N4O2

2-(1H-1,2,4-Triazol-5-yl)-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC10H6N4O2
  • Average mass214.180 Da
  • Monoisotopic mass214.049072 Da
  • ChemSpider ID191788

More details:






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

1H-Isoindole-1,3(2H)-dione, 2-(1H-1,2,4-triazol-5-yl)- [ACD/Index Name]
2-(1H-1,2,4-Triazol-5-yl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(1H-1,2,4-Triazol-5-yl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(1H-1,2,4-Triazol-5-yl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
1H-isoindole-1,3(2H)-dione, 2-(1H-1,2,4-triazol-3-yl)
1H-isoindole-1,3(2H)-dione, 2-(4H-1,2,4-triazol-3-yl)-
1H-ISOINDOLE-1,3(2H)-DIONE,2-(1H-1,2,4-TRIAZOL-5-YL)-
2-(1H-[1,2,4]Triazol-3-yl)-isoindole-1,3-dione
2-(1H-1,2,4-triazol-3-yl)benzo[c]azoline-1,3-dione
2-(1H-1,2,4-triazol-5-yl)isoindole-1,3-dione
More...

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

AG-670/11204038 [DBID]
AIDS167142 [DBID]
AIDS-167142 [DBID]
BAS 02226644 [DBID]
BIM-0017440.P001 [DBID]
CBMicro_017433 [DBID]
CDS1_003929 [DBID]
DivK1c_004969 [DBID]
NSC4921 [DBID]
ZINC00297744 [DBID]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 539.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 280.2±25.4 °C
Index of Refraction: 1.734
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.01
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.42
ACD/KOC (pH 5.5): 65.58
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.40
ACD/KOC (pH 7.4): 65.04
Polar Surface Area: 79 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 99.5±3.0 dyne/cm
Molar Volume: 131.5±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-010  (Modified Grain method)
    Subcooled liquid VP: 4.86E-008 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):  1.489e+004
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3515.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -9.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6456
   Biowin2 (Non-Linear Model)     :   0.4918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7259  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1160
   Biowin6 (MITI Non-Linear Model):   0.0449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  6.48E-006 Pa (4.86E-008 mm Hg)
  Log Koa (Koawin est  ): 9.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.463 
       Octanol/air (Koa) model:  0.00116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.085 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3860 E-12 cm3/molecule-sec
      Half-Life =     7.717 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    92.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.66
      Log Koc:  1.587 

 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: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.751E+007  hours   (2.396E+006 days)
    Half-Life from Model Lake : 6.273E+008  hours   (2.614E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00526         185          1000       
   Water     44.6            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 997 hr




                    

Click to predict properties on the Chemicalize site






Advertisement