ChemSpider 2D Image | 12'-Methyl-1,9a-dihydro-3'H,15'H-spiro[imidazo[1,2-a]indole-9,13'-[2,10,16]triazatetracyclo[10.2.2.0~2,11~.0~4,9~]hexadeca[4,6,8,10]tetraene]-3,3',15'(2H)-trione | C23H19N5O3

12'-Methyl-1,9a-dihydro-3'H,15'H-spiro[imidazo[1,2-a]indole-9,13'-[2,10,16]triazatetracyclo[10.2.2.02,11.04,9]hexadeca[4,6,8,10]tetraene]-3,3',15'(2H)-trione

  • Molecular FormulaC23H19N5O3
  • Average mass413.429 Da
  • Monoisotopic mass413.148804 Da
  • ChemSpider ID139331

More details:

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

12'-Methyl-1,9a-dihydro-3'H,15'H-spiro[imidazo[1,2-a]indole-9,13'-[2,10,16]triazatetracyclo[10.2.2.02,11.04,9]hexadeca[4,6,8,10]tetraene]-3,3',15'(2H)-trione [ACD/IUPAC Name]
(1R-(1α,4α,13R*(S*)))-1',9'a-Dihydro-1-methylspiro(1,4-ethano-2H-pyrazino(2,1-b)quinazoline-13,9'-(9H)imidazo(1,2-a)indole)-3,3',6(1H,2'H,4H)-trione
1',9'a-Dihydro-1-methylspiro(1,4-ethano-2H-pyrazino(2,1-b)quinazoline-13,9'-(9H)imidazo(1,2-a)indole)-3,3',6(1H,2'H,4H)-trione (1R-(1α,4α,13R*(S*)))-
157075-58-6 [RN]
Spiro(1,4-ethano-2H-pyrazino(2,1-b)quinazoline-13,9'-(9H)imidazo(1,2-α)indole)-3,3',6(1H,2'H,4H)-trione, 1',9'a-dihydro-1-methyl- (1R-(1α,4α,13R*(S*)))-
Spiroquinazoline

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.893
Molar Refractivity: 111.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 33.68
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.44
ACD/KOC (pH 7.4): 45.13
Polar Surface Area: 94 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 83.0±7.0 dyne/cm
Molar Volume: 240.4±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) =  -1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-016  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  3647
       log Kow used: -1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.327E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.72  (KowWin est)
  Log Kaw used:  -16.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9671
   Biowin2 (Non-Linear Model)     :   0.9466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7231  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1611
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3629
 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):  2.77E-011 Pa (2.08E-013 mm Hg)
  Log Koa (Koawin est  ): 14.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+005 
       Octanol/air (Koa) model:  75.3 
   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 = 143.9370 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 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    :  1.734E+004
      Log Koc:  4.239 

 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: -1.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.832E+014  hours   (3.263E+013 days)
    Half-Life from Model Lake : 8.544E+015  hours   (3.56E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000137        1.78         1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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