ChemSpider 2D Image | 2-[5-(2,5-Dimethylbenzyl)-4-oxo-4,5-dihydro-3H-pyridazino[4,5-b]indol-3-yl]-N-[3-(4-morpholinyl)propyl]acetamide | C28H33N5O3

2-[5-(2,5-Dimethylbenzyl)-4-oxo-4,5-dihydro-3H-pyridazino[4,5-b]indol-3-yl]-N-[3-(4-morpholinyl)propyl]acetamide

  • Molecular FormulaC28H33N5O3
  • Average mass487.593 Da
  • Monoisotopic mass487.258331 Da
  • ChemSpider ID5052332

More details:






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

2-[5-(2,5-Dimethylbenzyl)-4-oxo-4,5-dihydro-3H-pyridazino[4,5-b]indol-3-yl]-N-[3-(4-morpholinyl)propyl]acetamid [German] [ACD/IUPAC Name]
2-[5-(2,5-Dimethylbenzyl)-4-oxo-4,5-dihydro-3H-pyridazino[4,5-b]indol-3-yl]-N-[3-(4-morpholinyl)propyl]acetamide [ACD/IUPAC Name]
2-[5-(2,5-Diméthylbenzyl)-4-oxo-4,5-dihydro-3H-pyridazino[4,5-b]indol-3-yl]-N-[3-(4-morpholinyl)propyl]acétamide [French] [ACD/IUPAC Name]
3H-Pyridazino[4,5-b]indole-3-acetamide, 5-[(2,5-dimethylphenyl)methyl]-4,5-dihydro-N-[3-(4-morpholinyl)propyl]-4-oxo- [ACD/Index Name]

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

ChemDiv2_007420 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.653
Molar Refractivity: 139.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 1.83
ACD/KOC (pH 5.5): 18.27
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 51.79
ACD/KOC (pH 7.4): 517.00
Polar Surface Area: 79 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 381.3±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  726.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-017  (Modified Grain method)
    Subcooled liquid VP: 3.29E-014 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):  2.799
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.759E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -17.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2823
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6542  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9149  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3437
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8258
 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):  4.39E-012 Pa (3.29E-014 mm Hg)
  Log Koa (Koawin est  ): 20.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84E+005 
       Octanol/air (Koa) model:  4.69E+007 
   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 = 360.9445 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.336 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    :  1.087E+006
      Log Koc:  6.036 

 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 = 1.543 (BCF = 34.89)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.243E+016  hours   (5.18E+014 days)
    Half-Life from Model Lake : 1.356E+017  hours   (5.651E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       1.57e-005       0.711        1000       
   Water     7.49            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  0.168           3.89e+004    0          
     Persistence Time: 6.2e+003 hr




                    

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