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Search term: MF = 'C_{20}H_{36}N_{4}O_{4}'
ChemSpider 2D Image | 9,9,20,20-Tetramethyl-1,13-dioxa-7,10,18,21-tetraazadispiro[4.6.4.6]docosane-6,17-dione | C20H36N4O4

9,9,20,20-Tetramethyl-1,13-dioxa-7,10,18,21-tetraazadispiro[4.6.4.6]docosane-6,17-dione

  • Molecular FormulaC20H36N4O4
  • Average mass396.524 Da
  • Monoisotopic mass396.273651 Da
  • ChemSpider ID332155

More details:

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

1,13-Dioxa-7,10,18,21-tetraazadispiro[4.6.4.6]docosane-6,17-dione, 9,9,20,20-tetramethyl- [ACD/Index Name]
9,9,20,20-Tetramethyl-1,13-dioxa-7,10,18,21-tetraazadispiro[4.6.4.6]docosan-6,17-dion [German] [ACD/IUPAC Name]
9,9,20,20-Tetramethyl-1,13-dioxa-7,10,18,21-tetraazadispiro[4.6.4.6]docosane-6,17-dione [ACD/IUPAC Name]
9,9,20,20-Tétraméthyl-1,13-dioxa-7,10,18,21-tétraazadispiro[4.6.4.6]docosane-6,17-dione [French] [ACD/IUPAC Name]

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

AIDS140363 [DBID]
AIDS-140363 [DBID]
NCI60_018220 [DBID]
NSC652105 [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: 651.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 347.6±31.5 °C
Index of Refraction: 1.543
Molar Refractivity: 106.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.72
ACD/LogD (pH 5.5): -4.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.04
Polar Surface Area: 101 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 338.9±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) =  -1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-014  (Modified Grain method)
    Subcooled liquid VP: 1.65E-011 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):  1294
       log Kow used: -1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.318E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.07  (KowWin est)
  Log Kaw used:  -19.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1437
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3975  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1398  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3246
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3149
 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):  2.2E-009 Pa (1.65E-011 mm Hg)
  Log Koa (Koawin est  ): 18.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+003 
       Octanol/air (Koa) model:  4.6E+005 
   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 = 234.6934 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   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    :  483.3
      Log Koc:  2.684 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+018  hours   (4.376E+016 days)
    Half-Life from Model Lake : 1.146E+019  hours   (4.774E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.02e-009       1.09         1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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