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ChemSpider 2D Image | 2-Methyl-2-propanyl-15-oxo-3,7,16-triazadispiro[5.1.6.2]hexadecan-3-carboxylat | C18H31N3O3

2-Methyl-2-propanyl-15-oxo-3,7,16-triazadispiro[5.1.6.2]hexadecan-3-carboxylat

  • Molecular FormulaC18H31N3O3
  • Average mass337.457 Da
  • Monoisotopic mass337.236542 Da
  • ChemSpider ID20571970

More details:

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

15-Oxo-3,7,16-triazadispiro[5.1.6.2]hexadécane-3-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 15-oxo-3,7,16-triazadispiro[5.1.6.2]hexadecane-3-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-15-oxo-3,7,16-triazadispiro[5.1.6.2]hexadecan-3-carboxylat
2-Methyl-2-propanyl-15-oxo-3,7,16-triazadispiro[5.1.6.2]hexadecan-3-carboxylat [German] [ACD/IUPAC Name]
3,7,16-Triazadispiro[5.1.6.2]hexadecane-3-carboxylic acid, 15-oxo-, 1,1-dimethylethyl ester [ACD/Index Name]
15-Oxo-3,7,16-triaza-dispiro[5.1.6.2]hexadecane-3-carboxylic acid tert-butyl ester
946385-27-9 [RN]
atoms 24 bonds 26
MFCD09027909
tert-Butyl 15-oxo-3,7,16-triazadispiro[5.1.6(8).2(6)]hexadecane-3-carboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 524.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.2±30.1 °C
Index of Refraction: 1.547
Molar Refractivity: 92.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 26.57
ACD/KOC (pH 5.5): 351.26
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.07
ACD/KOC (pH 7.4): 397.62
Polar Surface Area: 71 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 291.5±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-009  (Modified Grain method)
    Subcooled liquid VP: 9.64E-008 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):  5.435
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.046E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -7.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4786
   Biowin2 (Non-Linear Model)     :   0.1051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7406  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2260
   Biowin6 (MITI Non-Linear Model):   0.0707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9960
 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):  1.29E-005 Pa (9.64E-008 mm Hg)
  Log Koa (Koawin est  ): 11.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.233 
       Octanol/air (Koa) model:  0.101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.894 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.3732 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2780
      Log Koc:  3.444 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.124 (BCF = 133.1)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.869E+006  hours   (1.612E+005 days)
    Half-Life from Model Lake : 4.221E+007  hours   (1.759E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.00504         2.41         1000       
   Water     4.99            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.871           3.89e+004    0          
     Persistence Time: 6.73e+003 hr

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