ChemSpider 2D Image | N~2~,N~2~-Dibutyl-N-(1-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-4-yl)glycinamide | C22H32N4O

N2,N2-Dibutyl-N-(1-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-4-yl)glycinamide

  • Molecular FormulaC22H32N4O
  • Average mass368.516 Da
  • Monoisotopic mass368.257599 Da
  • ChemSpider ID1547699

More details:

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

Acetamide, 2-(dibutylamino)-N-(2,3-dihydro-1-methyl-1H-pyrrolo[2,3-b]quinolin-4-yl)- [ACD/Index Name]
N2,N2-Dibutyl-N-(1-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]chinolin-4-yl)glycinamid [German] [ACD/IUPAC Name]
N2,N2-Dibutyl-N-(1-méthyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinoléin-4-yl)glycinamide [French] [ACD/IUPAC Name]
N2,N2-Dibutyl-N-(1-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-4-yl)glycinamide [ACD/IUPAC Name]
2-Dibutylamino-N-(1-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-4-yl)-acetamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL280834/

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

BAS 00232122 [DBID]
CBDivE_006355 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 570.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 299.0±30.1 °C
Index of Refraction: 1.603
Molar Refractivity: 113.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 2.83
ACD/KOC (pH 5.5): 11.04
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1064.98
ACD/KOC (pH 7.4): 4162.17
Polar Surface Area: 48 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 329.3±3.0 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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-011  (Modified Grain method)
    Subcooled liquid VP: 2.62E-009 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):  0.2309
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.516 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.318E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -13.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6433
   Biowin2 (Non-Linear Model)     :   0.5709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3428  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0832
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1973
 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):  3.49E-007 Pa (2.62E-009 mm Hg)
  Log Koa (Koawin est  ): 18.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59 
       Octanol/air (Koa) model:  2.04E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.1788 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.989 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.496E+006
      Log Koc:  6.175 

 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 = 3.192 (BCF = 1554)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.406E+012  hours   (1.419E+011 days)
    Half-Life from Model Lake : 3.716E+013  hours   (1.548E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       1.03e-006       0.833        1000       
   Water     7.89            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  20.1            8.1e+003     0          
     Persistence Time: 2.28e+003 hr

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