Found 281 results

Search term: MF = 'C_{19}H_{16}N_{6}'
ChemSpider 2D Image | 6-[(2Z)-2-(3,4-Dihydro-1(2H)-naphthalenylidene)hydrazino][1,2,4]triazolo[3,4-a]phthalazine | C19H16N6

6-[(2Z)-2-(3,4-Dihydro-1(2H)-naphthalenylidene)hydrazino][1,2,4]triazolo[3,4-a]phthalazine

  • Molecular FormulaC19H16N6
  • Average mass328.371 Da
  • Monoisotopic mass328.143646 Da
  • ChemSpider ID4602179

  • Double-bond stereo - Double-bond stereo

More details:

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

1(2H)-Naphthalenone, 3,4-dihydro-, 2-(1,2,4-triazolo[3,4-a]phthalazin-6-yl)hydrazone, (1Z)- [ACD/Index Name]
6-[(2Z)-2-(3,4-Dihydro-1(2H)-naphtalénylidène)hydrazino][1,2,4]triazolo[3,4-a]phtalazine [French] [ACD/IUPAC Name]
6-[(2Z)-2-(3,4-Dihydro-1(2H)-naphthalenylidene)hydrazino][1,2,4]triazolo[3,4-a]phthalazine [ACD/IUPAC Name]
6-[(2Z)-2-(3,4-Dihydro-1(2H)-naphthalinyliden)hydrazino][1,2,4]triazolo[3,4-a]phthalazin [German] [ACD/IUPAC Name]
(6Z)-6-[(2Z)-3,4-dihydronaphthalen-1(2H)-ylidenehydrazinylidene]-5,6-dihydro[1,2,4]triazolo[3,4-a]phthalazine
384351-20-6 [RN]
N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine

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

ZINC04880738 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.780
Molar Refractivity: 96.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 67 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 62.4±7.0 dyne/cm
Molar Volume: 230.2±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-010  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  0.1174
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.054E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -12.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6459
   Biowin2 (Non-Linear Model)     :   0.2540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3986  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2071
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3846
 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):  3.32E-006 Pa (2.49E-008 mm Hg)
  Log Koa (Koawin est  ): 16.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  6.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.8694 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.783E+006
      Log Koc:  6.251 

 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 = 2.674 (BCF = 472)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.439E+010  hours   (1.85E+009 days)
    Half-Life from Model Lake : 4.843E+011  hours   (2.018E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       8.52e-006       1.48         1000       
   Water     10.3            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  5.87            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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