ChemSpider 2D Image | 6,8,10-Trimethyl-7-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione | C16H21N3O2

6,8,10-Trimethyl-7-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

  • Molecular FormulaC16H21N3O2
  • Average mass287.357 Da
  • Monoisotopic mass287.163391 Da
  • ChemSpider ID501200

More details:

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

1,3,8-Triazaspiro[4.5]decane-2,4-dione, 6,8,10-trimethyl-7-phenyl- [ACD/Index Name]
6,8,10-Trimethyl-7-phenyl-1,3,8-triazaspiro[4.5]decan-2,4-dion [German] [ACD/IUPAC Name]
6,8,10-Trimethyl-7-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione [ACD/IUPAC Name]
6,8,10-Triméthyl-7-phényl-1,3,8-triazaspiro[4.5]décane-2,4-dione [French] [ACD/IUPAC Name]
161894-38-8 [RN]
4-hydroxy-6,8,10-trimethyl-7-phenyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
6,8,10-Trimethyl-7-phenyl-1,3,8-triazaspiro[4.5]decan-2,4-dione
6,8,10-Trimethyl-7-phenyl-1,3,8-triaza-spiro[4.5]decane-2,4-dione
6,8,10-trimethyl-7-phenyl-2,4,8-triazaspiro[4.5]decane-1,3-dione

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

CBDivE_001921 [DBID]
MLS000554278 [DBID]
SMR000146595 [DBID]
TimTec1_001084 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.601
Molar Refractivity: 80.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.63
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 9.28
ACD/KOC (pH 7.4): 126.82
Polar Surface Area: 61 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 234.6±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-011  (Modified Grain method)
    Subcooled liquid VP: 8.62E-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):  436.9
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.850E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -11.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3496
   Biowin2 (Non-Linear Model)     :   0.0385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1192  (months      )
   Biowin4 (Primary Survey Model) :   2.9966  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0828
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0787
 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):  1.15E-006 Pa (8.62E-009 mm Hg)
  Log Koa (Koawin est  ): 13.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61 
       Octanol/air (Koa) model:  3.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.7134 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.021 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4912
      Log Koc:  3.691 

 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 = 0.672 (BCF = 4.702)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.706E+009  hours   (3.628E+008 days)
    Half-Life from Model Lake : 9.498E+010  hours   (3.957E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.000139        2.04         1000       
   Water     28.2            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.69e+003 hr

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