ChemSpider 2D Image | 6,10a-Di(4-morpholinyl)-6a,7,8,9,10,10a-hexahydro-6H-indolo[1,2-a]benzimidazole | C22H30N4O2

6,10a-Di(4-morpholinyl)-6a,7,8,9,10,10a-hexahydro-6H-indolo[1,2-a]benzimidazole

  • Molecular FormulaC22H30N4O2
  • Average mass382.499 Da
  • Monoisotopic mass382.236877 Da
  • ChemSpider ID3027617

More details:

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

6,10a-Di(4-morpholinyl)-6a,7,8,9,10,10a-hexahydro-6H-indolo[1,2-a]benzimidazol [German] [ACD/IUPAC Name]
6,10a-Di(4-morpholinyl)-6a,7,8,9,10,10a-hexahydro-6H-indolo[1,2-a]benzimidazole [ACD/IUPAC Name]
6,10a-Di(4-morpholinyl)-6a,7,8,9,10,10a-hexahydro-6H-indolo[1,2-a]benzimidazole [French] [ACD/IUPAC Name]
6,10a-di(morpholin-4-yl)-6a,7,8,9,10,10a-hexahydro-6H-indolo[1,2-a]benzimidazole
6H-Indolo[1,2-a]benzimidazole, 6a,7,8,9,10,10a-hexahydro-6,10a-di-4-morpholinyl- [ACD/Index Name]
296244-79-6 [RN]
4-(4a-morpholin-4-yl-1,2,3,4,11,11a-hexahydroindolo[1,2-a]benzimidazol-11-yl)morpholine
4-(4a-morpholin-4-yl-1,2,3,4,11a,4a-hexahydrobenzimidazolo[1,2-a]benzo[2,1-d]pyrrolidin-11-yl)morpholine
6,10a-di-4-morpholinyl-6a,7,8,9,10,10a-hexahydro-6H-indolo[1,2-a]benzimidazole

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

A1978/0083255 [DBID]
AG-205/37217023 [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: 564.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.1±30.1 °C
Index of Refraction: 1.719
Molar Refractivity: 106.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 3.87
ACD/KOC (pH 5.5): 50.48
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.06
ACD/KOC (pH 7.4): 378.92
Polar Surface Area: 43 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 270.9±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-011  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  869.6
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.99E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -14.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7237
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6148  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5469  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2526
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9117
 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):  4.07E-007 Pa (3.05E-009 mm Hg)
  Log Koa (Koawin est  ): 16.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38 
       Octanol/air (Koa) model:  6.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 389.2121 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.786 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5918
      Log Koc:  3.772 

 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 = 0.799 (BCF = 6.297)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.99E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.433E+013  hours   (5.971E+011 days)
    Half-Life from Model Lake : 1.563E+014  hours   (6.514E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       1.68e-007       0.66         1000       
   Water     24.7            4.32e+003    1000       
   Soil      75.2            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.88e+003 hr

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