ChemSpider 2D Image | 2-Methyl-3-(2-phenylhydrazino)quinoxaline | C15H14N4

2-Methyl-3-(2-phenylhydrazino)quinoxaline

  • Molecular FormulaC15H14N4
  • Average mass250.298 Da
  • Monoisotopic mass250.121841 Da
  • ChemSpider ID313829

More details:

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

2-Methyl-3-(2-phenylhydrazino)chinoxalin [German] [ACD/IUPAC Name]
2-Methyl-3-(2-phenylhydrazino)quinoxaline [ACD/IUPAC Name]
2-Méthyl-3-(2-phénylhydrazino)quinoxaline [French] [ACD/IUPAC Name]
Quinoxaline, 2-methyl-3-(2-phenylhydrazinyl)- [ACD/Index Name]
(3E)-2-METHYL-3-(2-PHENYLHYDRAZIN-1-YLIDENE)-4H-QUINOXALINE
1-(3-methylquinoxalin-2-yl)-2-phenylhydrazine
2-methyl-3-(2-phenylhydrazinyl)quinoxaline
91757-46-9 [RN]
MFCD29924225
NSC 601980 (analog)
More...

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

NCI60_004544 [DBID]
NSC601980 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 340.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 159.8±27.9 °C
Index of Refraction: 1.758
Molar Refractivity: 79.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 247.46
ACD/KOC (pH 5.5): 1797.44
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 247.90
ACD/KOC (pH 7.4): 1800.66
Polar Surface Area: 50 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 66.0±3.0 dyne/cm
Molar Volume: 193.1±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-007  (Modified Grain method)
    Subcooled liquid VP: 5.49E-006 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):  20.52
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1920.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.921E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -10.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8111
   Biowin2 (Non-Linear Model)     :   0.8618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5932  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4230  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2901
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1764
 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):  0.000732 Pa (5.49E-006 mm Hg)
  Log Koa (Koawin est  ): 14.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0041 
       Octanol/air (Koa) model:  89.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.129 
       Mackay model           :  0.247 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.2140 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6926
      Log Koc:  3.841 

 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 = 2.059 (BCF = 114.5)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.618E+009  hours   (1.508E+008 days)
    Half-Life from Model Lake : 3.947E+010  hours   (1.645E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       2.25e-006       4            1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.01            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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