ChemSpider 2D Image | 5,7-Dimethyl-2-(1-methyl-1H-indol-3-yl)-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one | C19H23N3O

5,7-Dimethyl-2-(1-methyl-1H-indol-3-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

  • Molecular FormulaC19H23N3O
  • Average mass309.405 Da
  • Monoisotopic mass309.184113 Da
  • ChemSpider ID649055

More details:






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

1,3-Diazatricyclo[3.3.1.13,7]decan-6-one, 5,7-dimethyl-2-(1-methyl-1H-indol-3-yl)- [ACD/Index Name]
5,7-Dimethyl-2-(1-methyl-1H-indol-3-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-on [German] [ACD/IUPAC Name]
5,7-Dimethyl-2-(1-methyl-1H-indol-3-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one [ACD/IUPAC Name]
5,7-Diméthyl-2-(1-méthyl-1H-indol-3-yl)-1,3-diazatricyclo[3.3.1.13,7]décan-6-one [French] [ACD/IUPAC Name]
1,3-Diazatricyclo(3.3.1.1(sup 3,7))decan-6-one, 5,7-dimethyl-2-(1-methyl-1H-indol-3-yl)-
134828-28-7 [RN]
5,7-dimethyl-2-(1-methyl-1H-indol-3-yl)-1,3-diazaadamantan-6-one
5,7-Dimethyl-2-(1-methyl-1H-indol-3-yl)-1,3-diazatricyclo(3.3.1.1(sup 3,7))decan-6-one

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

BAS 01369193 [DBID]
BRN 4881821 [DBID]
ChemDiv1_021149 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 478.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.3±28.7 °C
Index of Refraction: 1.703
Molar Refractivity: 90.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 72.88
ACD/KOC (pH 5.5): 607.48
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 150.64
ACD/KOC (pH 7.4): 1255.72
Polar Surface Area: 28 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 233.6±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-008  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  1999
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9594.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.474E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -11.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1713
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5591  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4962  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0136
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5368
 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):  0.000201 Pa (1.51E-006 mm Hg)
  Log Koa (Koawin est  ): 13.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0149 
       Octanol/air (Koa) model:  3.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.35 
       Mackay model           :  0.544 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 516.4922 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.910 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.447 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.709E+004
      Log Koc:  4.433 

 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 = 0.870 (BCF = 7.412)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.703E+009  hours   (1.959E+008 days)
    Half-Life from Model Lake :  5.13E+010  hours   (2.138E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       1.65e-006       0.497        1000       
   Water     22.3            4.32e+003    1000       
   Soil      77.6            8.64e+003    1000       
   Sediment  0.095           3.89e+004    0          
     Persistence Time: 3.12e+003 hr




                    

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