ChemSpider 2D Image | [1-(1H-Benzotriazol-1-ylmethyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]malononitrile | C18H10N6O

[1-(1H-Benzotriazol-1-ylmethyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]malononitrile

  • Molecular FormulaC18H10N6O
  • Average mass326.312 Da
  • Monoisotopic mass326.091614 Da
  • ChemSpider ID10552919

More details:

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

[1-(1H-Benzotriazol-1-ylmethyl)-2-oxo-1,2-dihydro-3H-indol-3-yliden]malononitril [German] [ACD/IUPAC Name]
[1-(1H-Benzotriazol-1-ylmethyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]malononitrile [ACD/IUPAC Name]
[1-(1H-Benzotriazol-1-ylméthyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidène]malononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, 2-[1-(1H-1,2,3-benzotriazol-1-ylmethyl)-1,2-dihydro-2-oxo-3H-indol-3-ylidene]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 530.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.8±30.1 °C
Index of Refraction: 1.753
Molar Refractivity: 94.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.65
ACD/KOC (pH 5.5): 201.78
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.65
ACD/KOC (pH 7.4): 201.80
Polar Surface Area: 99 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 66.8±7.0 dyne/cm
Molar Volume: 230.1±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-013  (Modified Grain method)
    Subcooled liquid VP: 2.29E-010 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):  953.7
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36460 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.633E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -15.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4163
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1264
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4692
 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):  3.05E-008 Pa (2.29E-010 mm Hg)
  Log Koa (Koawin est  ): 16.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  98.3 
       Octanol/air (Koa) model:  1.36E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4885 E-12 cm3/molecule-sec
      Half-Life =     0.612 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.339 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.981E+004
      Log Koc:  4.697 

 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: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.698E+014  hours   (1.541E+013 days)
    Half-Life from Model Lake : 4.034E+015  hours   (1.681E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.49e-007       14.6         1000       
   Water     42.5            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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