ChemSpider 2D Image | (5R)-5-(Dipropylamino)-5,6-dihydro-4H-imidazo[4,5,1-ij]quinolin-2(1H)-one | C16H23N3O

(5R)-5-(Dipropylamino)-5,6-dihydro-4H-imidazo[4,5,1-ij]quinolin-2(1H)-one

  • Molecular FormulaC16H23N3O
  • Average mass273.373 Da
  • Monoisotopic mass273.184113 Da
  • ChemSpider ID116265
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(5R)-5-(Dipropylamino)-5,6-dihydro-4H-imidazo[4,5,1-ij]chinolin-2(1H)-on [German] [ACD/IUPAC Name]
(5R)-5-(Dipropylamino)-5,6-dihydro-4H-imidazo[4,5,1-ij]quinoléin-2(1H)-one [French] [ACD/IUPAC Name]
(5R)-5-(Dipropylamino)-5,6-dihydro-4H-imidazo[4,5,1-ij]quinolin-2(1H)-one [ACD/IUPAC Name]
4H-Imidazo[4,5,1-ij]quinolin-2(1H)-one, 5-(dipropylamino)-5,6-dihydro-, (5R)- [ACD/Index Name]
(R)5-Dipropylamino-5,6-dihydro-1H,4H-imidazo[4,5,1-ij]quinolin-2-one
(R)-5-Dipropylamino-5,6-dihydro-1H,4H-imidazo[4,5,1-ij]quinolin-2-one
132874-73-8 [RN]
4H-Imidazo(4,5,1-ij)quinolin-2(1H)-one, 5-(dipropylamino)-5,6-dihydro-, (R)-
5-(Dipropylamino)-5,6-dihydro-4H-imidazo-(5,1ij)quinolin-2(1H)-one
5,6-DIHYDRO-5-(DIPROPYLAMINO)-4H-IMIDAZO(4,5,1-IJ)QUINOLIN-2(1H)-ONE MONOHBR HYDRATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

U 86170 [DBID]
U-86170 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.604
Molar Refractivity: 80.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.53
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 28.10
ACD/KOC (pH 7.4): 229.88
Polar Surface Area: 36 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 233.9±5.0 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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-008  (Modified Grain method)
    Subcooled liquid VP: 2.26E-006 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):  66.72
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.343E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -9.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4668
   Biowin2 (Non-Linear Model)     :   0.0745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2654  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0968  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0136
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7826
 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):  0.000301 Pa (2.26E-006 mm Hg)
  Log Koa (Koawin est  ): 12.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  0.394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.6048 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4043
      Log Koc:  3.607 

 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 = 1.480 (BCF = 30.23)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.399E+007  hours   (3.916E+006 days)
    Half-Life from Model Lake : 1.025E+009  hours   (4.272E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.000118        1.44         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.214           8.1e+003     0          
     Persistence Time: 1.74e+003 hr




                    

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