ChemSpider 2D Image | 5'-Bromo-1'-ethyl-5-methyl-7-propyl-6H-spiro[1,3-diazatricyclo[3.3.1.1~3,7~]decane-2,3'-indole]-2',6(1'H)-dione | C21H26BrN3O2

5'-Bromo-1'-ethyl-5-methyl-7-propyl-6H-spiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,3'-indole]-2',6(1'H)-dione

  • Molecular FormulaC21H26BrN3O2
  • Average mass432.354 Da
  • Monoisotopic mass431.120819 Da
  • ChemSpider ID1384853

More details:

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

5'-Bromo-1'-ethyl-5-methyl-7-propyl-6H-spiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,3'-indole]-2',6(1'H)-dione [ACD/IUPAC Name]
Spiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,3'-[3H]indole]-2',6(1'H)-dione, 5'-bromo-1'-ethyl-5-methyl-7-propyl- [ACD/Index Name]
5'-bromo-1'-ethyl-5-methyl-7-propyl-1,3-diazaspiro[adamantane-2,3'-indoline]-2',6-dione
956158-93-3 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 602.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 318.0±31.5 °C
    Index of Refraction: 1.674
    Molar Refractivity: 107.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.56
    ACD/LogD (pH 5.5): 5.47
    ACD/BCF (pH 5.5): 8523.91
    ACD/KOC (pH 5.5): 22617.74
    ACD/LogD (pH 7.4): 5.48
    ACD/BCF (pH 7.4): 8571.28
    ACD/KOC (pH 7.4): 22743.40
    Polar Surface Area: 44 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 64.8±5.0 dyne/cm
    Molar Volume: 286.9±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-011  (Modified Grain method)
    Subcooled liquid VP: 9.57E-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):  18.86
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7590.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.317E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -12.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2498
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0500  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4062  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0471
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7784
 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):  1.28E-006 Pa (9.57E-009 mm Hg)
  Log Koa (Koawin est  ): 15.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35 
       Octanol/air (Koa) model:  351 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.2048 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.288400 E-17 cm3/molecule-sec
      Half-Life =     3.974 Days (at 7E11 mol/cm3)
      Half-Life =     95.367 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.481E+004
      Log Koc:  4.171 

 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 = 1.111 (BCF = 12.92)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.179E+011  hours   (1.324E+010 days)
    Half-Life from Model Lake : 3.468E+012  hours   (1.445E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       1.72e-006       0.992        1000       
   Water     15              4.32e+003    1000       
   Soil      84.9            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 4.14e+003 hr

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