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Search term: MNVCNERGJZWWAO (Found by InChIKey (skeleton match))
ChemSpider 2D Image | DN-9693 FREE BASE | C15H18N4O

DN-9693 FREE BASE

  • Molecular FormulaC15H18N4O
  • Average mass270.330 Da
  • Monoisotopic mass270.148071 Da
  • ChemSpider ID108720

More details:

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

7-(1-Piperidinyl)-5,10-dihydroimidazo[2,1-b]chinazolin-2(3H)-on [German] [ACD/IUPAC Name]
7-(1-Piperidinyl)-5,10-dihydroimidazo[2,1-b]quinazolin-2(3H)-one [ACD/IUPAC Name]
7-(1-Pipéridinyl)-5,10-dihydroimidazo[2,1-b]quinazolin-2(3H)-one [French] [ACD/IUPAC Name]
7-(Piperidin-1-yl)-1,5-dihydroimidazo[2,1-b]quinazolin-2(3H)-one
96086-67-8 [RN]
DN-9693 FREE BASE
Imidazo[2,1-b]quinazolin-2(3H)-one, 5,10-dihydro-7-(1-piperidinyl)- [ACD/Index Name]
1,5-dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one
1,5-DIHYDRO-7-(PIPERIDIN-1-YL)-IMIDAZO[2,1-B]QUINAZOLIN-2(3H)-ONE
7-(1-Piperidinyl)-1,2,3,5-tetrahydroimidazo(2,1-b)quinazolin-2-one
More...

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

01Z3256K33 [DBID]
DN 9693 [DBID]
DN-9693 [DBID]
UNII:01Z3256K33 [DBID]
UNII-01Z3256K33 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 458.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.2±31.5 °C
Index of Refraction: 1.745
Molar Refractivity: 76.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.94
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.37
ACD/KOC (pH 7.4): 73.61
Polar Surface Area: 48 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 61.7±7.0 dyne/cm
Molar Volume: 188.3±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-010  (Modified Grain method)
    Subcooled liquid VP: 1.62E-008 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):  5511
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.424E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -12.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1798
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2120  (months      )
   Biowin4 (Primary Survey Model) :   3.0613  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2473
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5303
 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):  2.16E-006 Pa (1.62E-008 mm Hg)
  Log Koa (Koawin est  ): 13.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39 
       Octanol/air (Koa) model:  3.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.4628 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.034E+004
      Log Koc:  4.308 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.199E+011  hours   (4.995E+009 days)
    Half-Life from Model Lake : 1.308E+012  hours   (5.449E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.11e-006       1.05         1000       
   Water     46.7            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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