ChemSpider 2D Image | Ro64-6198 | C26H31N3O

Ro64-6198

  • Molecular FormulaC26H31N3O
  • Average mass401.544 Da
  • Monoisotopic mass401.246704 Da
  • ChemSpider ID8019734
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1,3,8-Triazaspiro[4.5]decan-4-one, 8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl- [ACD/Index Name]
280783-56-4 [RN]
8-[(1S,3aS)-2,3,3a,4,5,6-Hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-on [German] [ACD/IUPAC Name]
8-[(1S,3aS)-2,3,3a,4,5,6-Hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one [ACD/IUPAC Name]
8-[(1S,3aS)-2,3,3a,4,5,6-Hexahydro-1H-phénalén-1-yl]-1-phényl-1,3,8-triazaspiro[4.5]décan-4-one [French] [ACD/IUPAC Name]
Ro64-6198 [Wiki]
(1S,3AS)-8-(2,3,3A,4,5,6-HEXAHYDRO-1H-PHENALEN-1-YL)-1-PHENYL-1,3,8-TRIAZA-SPIRO[4.5]DECAN-4-ONE
compound 3c
Ro 64-​6198
Ro 64-6198
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 626.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.5±31.5 °C
Index of Refraction: 1.668
Molar Refractivity: 119.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.34
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 26.78
ACD/KOC (pH 7.4): 165.37
Polar Surface Area: 36 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 60.5±5.0 dyne/cm
Molar Volume: 321.0±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-012  (Modified Grain method)
    Subcooled liquid VP: 3.32E-010 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):  0.09107
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.696 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.368E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -10.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4095
   Biowin2 (Non-Linear Model)     :   0.0385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4082  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6122  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2898
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0112
 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):  4.43E-008 Pa (3.32E-010 mm Hg)
  Log Koa (Koawin est  ): 15.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  67.8 
       Octanol/air (Koa) model:  643 
   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 = 316.9364 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.299 Min
   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    :  1.376E+006
      Log Koc:  6.139 

 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 = 3.373 (BCF = 2359)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.446E+008  hours   (2.686E+007 days)
    Half-Life from Model Lake : 7.032E+009  hours   (2.93E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.00373         0.81         1000       
   Water     3.06            4.32e+003    1000       
   Soil      69.2            8.64e+003    1000       
   Sediment  27.7            3.89e+004    0          
     Persistence Time: 7.48e+003 hr




                    

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