ChemSpider 2D Image | N-{3-[3-Methyl-4-(3-methylphenyl)-1-piperazinyl]propyl}tetrazolo[5,1-a]phthalazin-6-amine | C23H28N8

N-{3-[3-Methyl-4-(3-methylphenyl)-1-piperazinyl]propyl}tetrazolo[5,1-a]phthalazin-6-amine

  • Molecular FormulaC23H28N8
  • Average mass416.522 Da
  • Monoisotopic mass416.243683 Da
  • ChemSpider ID20247760

More details:

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

N-{3-[3-Méthyl-4-(3-méthylphényl)-1-pipérazinyl]propyl}tétrazolo[5,1-a]phtalazin-6-amine [French] [ACD/IUPAC Name]
N-{3-[3-Methyl-4-(3-methylphenyl)-1-piperazinyl]propyl}tetrazolo[5,1-a]phthalazin-6-amin [German] [ACD/IUPAC Name]
N-{3-[3-Methyl-4-(3-methylphenyl)-1-piperazinyl]propyl}tetrazolo[5,1-a]phthalazin-6-amine [ACD/IUPAC Name]
Tetrazolo[5,1-a]phthalazin-6-amine, N-[3-[3-methyl-4-(3-methylphenyl)-1-piperazinyl]propyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.709
Molar Refractivity: 122.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 1.83
ACD/KOC (pH 5.5): 16.90
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 60.28
ACD/KOC (pH 7.4): 557.25
Polar Surface Area: 74 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 314.2±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-012  (Modified Grain method)
    Subcooled liquid VP: 3.06E-010 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):  1.528
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2459.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.125E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -17.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0404
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5593  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4939  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5269
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0488
 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):  4.08E-008 Pa (3.06E-010 mm Hg)
  Log Koa (Koawin est  ): 21.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  73.5 
       Octanol/air (Koa) model:  2.59E+008 
   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 = 507.4102 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.177 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    :  1.626E+006
      Log Koc:  6.211 

 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 = 2.093 (BCF = 123.8)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.88E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.209E+016  hours   (5.039E+014 days)
    Half-Life from Model Lake : 1.319E+017  hours   (5.497E+015 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       8.44e-010       0.506        1000       
   Water     4.54            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.71            3.89e+004    0          
     Persistence Time: 7.75e+003 hr

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