ChemSpider 2D Image | 3,3'-(1,2-Hydrazinediyl)bis(2H-indol-2-one) | C16H10N4O2

3,3'-(1,2-Hydrazinediyl)bis(2H-indol-2-one)

  • Molecular FormulaC16H10N4O2
  • Average mass290.276 Da
  • Monoisotopic mass290.080383 Da
  • ChemSpider ID4545269

More details:

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

1H-indole-2,3-dione, 3-[2-[(3Z)-1,2-dihydro-2-oxo-3H-indol-3-ylidene]hydrazone], (3Z)-
2H-Indol-2-one, 3,3'-(1,2-hydrazinediyl)bis- [ACD/Index Name]
3,3'-(1,2-Hydrazindiyl)bis(2H-indol-2-on) [German] [ACD/IUPAC Name]
3,3'-(1,2-Hydrazinediyl)bis(2H-indol-2-one) [ACD/IUPAC Name]
3,3'-(1,2-Hydrazinediyl)bis(2H-indol-2-one) [French] [ACD/IUPAC Name]
(3E)-3-{2-[(3E)-2-OXO-1H-INDOL-3-YLIDENE]HYDRAZIN-1-YLIDENE}-1H-INDOL-2-ONE
(3Z)-1H-indole-2,3-dione [(3Z)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]hydrazone
(3Z)-3-{2-[(3Z)-2-OXO-1H-INDOL-3-YLIDENE]HYDRAZIN-1-YLIDENE}-1H-INDOL-2-ONE
(3Z)-3-{2-[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]hydrazin-1-ylidene}-2,3-dihydro-1H-indol-2-one
(3Z,3'Z)-3,3'-(1Z,2Z)-hydrazine-1,2-diylidenebis(1,3-dihydro-2H-indol-2-one)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04280216 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 497.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.6±31.5 °C
    Index of Refraction: 1.786
    Molar Refractivity: 80.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.19
    ACD/LogD (pH 5.5): 0.33
    ACD/BCF (pH 5.5): 1.04
    ACD/KOC (pH 5.5): 35.90
    ACD/LogD (pH 7.4): 0.33
    ACD/BCF (pH 7.4): 1.04
    ACD/KOC (pH 7.4): 35.90
    Polar Surface Area: 83 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 67.5±7.0 dyne/cm
    Molar Volume: 189.5±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-010  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  188.1
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5316.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.965E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -8.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6093
   Biowin2 (Non-Linear Model)     :   0.2473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4289  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4749
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2479
 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):  2.16E-006 Pa (1.62E-008 mm Hg)
  Log Koa (Koawin est  ): 10.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39 
       Octanol/air (Koa) model:  0.00989 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.442 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 314.7000 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.471 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.970000 E-17 cm3/molecule-sec
      Half-Life =     0.582 Days (at 7E11 mol/cm3)
      Half-Life =     13.961 Hrs
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.214E+006
      Log Koc:  6.084 

 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 = 0.987 (BCF = 9.71)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.061E+007  hours   (4.422E+005 days)
    Half-Life from Model Lake : 1.158E+008  hours   (4.824E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.0249          0.771        1000       
   Water     24.2            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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