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

3-[6-(Benzylamino)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-{[1-(4-methylbenzyl)-3-pyrrolidinyl]methyl}propanamide

  • Molecular FormulaC28H33N7O
  • Average mass483.608 Da
  • Monoisotopic mass483.274658 Da
  • ChemSpider ID20414262

More details:

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

1,2,4-Triazolo[4,3-b]pyridazine-3-propanamide, N-[[1-[(4-methylphenyl)methyl]-3-pyrrolidinyl]methyl]-6-[(phenylmethyl)amino]- [ACD/Index Name]
3-[6-(Benzylamino)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-{[1-(4-methylbenzyl)-3-pyrrolidinyl]methyl}propanamid [German] [ACD/IUPAC Name]
3-[6-(Benzylamino)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-{[1-(4-methylbenzyl)-3-pyrrolidinyl]methyl}propanamide [ACD/IUPAC Name]
3-[6-(Benzylamino)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-{[1-(4-méthylbenzyl)-3-pyrrolidinyl]méthyl}propanamide [French] [ACD/IUPAC Name]
3-[6-(benzylamino)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-{[1-(4-methylbenzyl)pyrrolidin-3-yl]methyl}propanamide

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: 1.671
Molar Refractivity: 142.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 1.30
ACD/KOC (pH 7.4): 12.00
Polar Surface Area: 87 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 381.7±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-016  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  0.3065
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  382.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.709E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -21.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5259
   Biowin2 (Non-Linear Model)     :   0.0875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5588  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8269  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7073
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6929
 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):  4.41E-011 Pa (3.31E-013 mm Hg)
  Log Koa (Koawin est  ): 25.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E+004 
       Octanol/air (Koa) model:  1.35E+013 
   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 = 136.5764 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.940 Hrs
   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    :  3.932E+007
      Log Koc:  7.595 

 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 = 2.432 (BCF = 270.2)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.467E+020  hours   (1.028E+019 days)
    Half-Life from Model Lake : 2.691E+021  hours   (1.121E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       5.33e-011       1.88         1000       
   Water     3.98            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.05            3.89e+004    0          
     Persistence Time: 8.17e+003 hr

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