ChemSpider 2D Image | 1-(3,4-Dimethylphenyl)-4-hydrazinophthalazine | C16H16N4

1-(3,4-Dimethylphenyl)-4-hydrazinophthalazine

  • Molecular FormulaC16H16N4
  • Average mass264.325 Da
  • Monoisotopic mass264.137512 Da
  • ChemSpider ID4920468

More details:






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

[4-(3,4-Dimethyl-phenyl)-phthalazin-1-yl]-hydrazine
1-(3,4-Diméthylphényl)-4-hydrazinophtalazine [French] [ACD/IUPAC Name]
1-(3,4-Dimethylphenyl)-4-hydrazinophthalazin [German] [ACD/IUPAC Name]
1-(3,4-Dimethylphenyl)-4-hydrazinophthalazine [ACD/IUPAC Name]
Phthalazine, 1-(3,4-dimethylphenyl)-4-hydrazinyl- [ACD/Index Name]
1-(3,4-dimethylphenyl)-4-hydrazinylphthalazine
304863-83-0 [RN]
MFCD01912223 [MDL number]

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

ZINC03885842 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 537.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.1±28.7 °C
Index of Refraction: 1.702
Molar Refractivity: 83.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 142.66
ACD/KOC (pH 5.5): 962.20
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 316.72
ACD/KOC (pH 7.4): 2136.22
Polar Surface Area: 64 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 214.5±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-009  (Modified Grain method)
    Subcooled liquid VP: 8.52E-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):  15.54
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.462E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -11.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7310
   Biowin2 (Non-Linear Model)     :   0.6009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4653  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3068
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5755
 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):  1.14E-005 Pa (8.52E-008 mm Hg)
  Log Koa (Koawin est  ): 15.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.264 
       Octanol/air (Koa) model:  662 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4515 E-12 cm3/molecule-sec
      Half-Life =     0.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.569E+004
      Log Koc:  4.818 

 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 = 2.097 (BCF = 125.1)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.46E+010  hours   (1.025E+009 days)
    Half-Life from Model Lake : 2.683E+011  hours   (1.118E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       4.29e-006       10.5         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.13            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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