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Search term: MF = 'C_{28}H_{33}N_{7}O'
ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-3-{6-[3-methyl-4-(3-methylphenyl)-1-piperazinyl][1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanamide | C28H33N7O

N-(3,4-Dimethylphenyl)-3-{6-[3-methyl-4-(3-methylphenyl)-1-piperazinyl][1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanamide

  • Molecular FormulaC28H33N7O
  • Average mass483.608 Da
  • Monoisotopic mass483.274658 Da
  • ChemSpider ID20285063

More details:

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

1,2,4-Triazolo[4,3-b]pyridazine-3-propanamide, N-(3,4-dimethylphenyl)-6-[3-methyl-4-(3-methylphenyl)-1-piperazinyl]- [ACD/Index Name]
N-(3,4-Dimethylphenyl)-3-{6-[3-methyl-4-(3-methylphenyl)-1-piperazinyl][1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-3-{6-[3-methyl-4-(3-methylphenyl)-1-piperazinyl][1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-3-{6-[3-méthyl-4-(3-méthylphényl)-1-pipérazinyl][1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanamide [French] [ACD/IUPAC 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: 1.665
Molar Refractivity: 143.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 483.76
ACD/KOC (pH 5.5): 2568.57
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 741.67
ACD/KOC (pH 7.4): 3937.97
Polar Surface Area: 79 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 385.2±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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-016  (Modified Grain method)
    Subcooled liquid VP: 5.11E-013 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):  0.006456
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.87E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.613E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -18.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5356
   Biowin2 (Non-Linear Model)     :   0.0354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2672  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5053  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5056
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.3516
 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):  6.81E-011 Pa (5.11E-013 mm Hg)
  Log Koa (Koawin est  ): 24.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.4E+004 
       Octanol/air (Koa) model:  7.26E+011 
   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 = 278.6309 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.639 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    :  6.431E+006
      Log Koc:  6.808 

 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 = 3.943 (BCF = 8775)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.452E+017  hours   (6.048E+015 days)
    Half-Life from Model Lake : 1.584E+018  hours   (6.598E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       3.59e-008       0.921        1000       
   Water     1.16            4.32e+003    1000       
   Soil      60.2            8.64e+003    1000       
   Sediment  38.6            3.89e+004    0          
     Persistence Time: 1.31e+004 hr

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