ChemSpider 2D Image | (4-Ethyl-1-piperazinyl)[3-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone | C21H22N8O

(4-Ethyl-1-piperazinyl)[3-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone

  • Molecular FormulaC21H22N8O
  • Average mass402.452 Da
  • Monoisotopic mass402.191650 Da
  • ChemSpider ID5057248

More details:

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

(4-Ethyl-1-piperazinyl)[3-(tetrazolo[1,5-a]chinoxalin-4-ylamino)phenyl]methanon [German] [ACD/IUPAC Name]
(4-Ethyl-1-piperazinyl)[3-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone [ACD/IUPAC Name]
(4-Éthyl-1-pipérazinyl)[3-(tétrazolo[1,5-a]quinoxalin-4-ylamino)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, (4-ethyl-1-piperazinyl)[3-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]- [ACD/Index Name]

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

ChemDiv3_015278 [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: 1.752
Molar Refractivity: 114.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.33
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 35.54
Polar Surface Area: 92 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 63.4±7.0 dyne/cm
Molar Volume: 280.2±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-013  (Modified Grain method)
    Subcooled liquid VP: 8.56E-011 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):  2.775
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2121e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.637E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -21.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3271
   Biowin2 (Non-Linear Model)     :   0.0156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8658  (months      )
   Biowin4 (Primary Survey Model) :   3.0761  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4066
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3815
 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-008 Pa (8.56E-011 mm Hg)
  Log Koa (Koawin est  ): 23.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  263 
       Octanol/air (Koa) model:  4.83E+010 
   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 = 382.4150 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.138 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.757E+004
      Log Koc:  4.890 

 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 = 1.029 (BCF = 10.69)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.315E+019  hours   (2.214E+018 days)
    Half-Life from Model Lake : 5.798E+020  hours   (2.416E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       2.58e-012       0.671        1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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