ChemSpider 2D Image | N-Ethyl-N-[(6-phenyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]ethanamine | C20H21N5

N-Ethyl-N-[(6-phenyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]ethanamine

  • Molecular FormulaC20H21N5
  • Average mass331.414 Da
  • Monoisotopic mass331.179688 Da
  • ChemSpider ID4055704

More details:

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

1,2,4-Triazolo[3,4-a]phthalazine-3-methanamine, N,N-diethyl-6-phenyl- [ACD/Index Name]
N-Éthyl-N-[(6-phényl[1,2,4]triazolo[3,4-a]phtalazin-3-yl)méthyl]éthanamine [French] [ACD/IUPAC Name]
N-Ethyl-N-[(6-phenyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]ethanamin [German] [ACD/IUPAC Name]
N-Ethyl-N-[(6-phenyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]ethanamine [ACD/IUPAC Name]
900275-61-8 [RN]
Diethyl-(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-ylmethyl)-amine
N-ethyl-N-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]ethanamine

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.659
    Molar Refractivity: 101.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 0.97
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.95
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 41.49
    ACD/KOC (pH 7.4): 301.08
    Polar Surface Area: 46 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 47.4±7.0 dyne/cm
    Molar Volume: 274.4±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-010  (Modified Grain method)
    Subcooled liquid VP: 3.51E-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):  10.97
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.487E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -11.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5126
   Biowin2 (Non-Linear Model)     :   0.1070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2340  (months      )
   Biowin4 (Primary Survey Model) :   3.0865  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2408
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9940
 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):  4.68E-006 Pa (3.51E-008 mm Hg)
  Log Koa (Koawin est  ): 15.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  376 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.3181 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.807E+005
      Log Koc:  5.833 

 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 = 1.790 (BCF = 61.64)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.933E+010  hours   (1.639E+009 days)
    Half-Life from Model Lake : 4.291E+011  hours   (1.788E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       4.83e-006       2.33         1000       
   Water     9.83            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.43            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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