ChemSpider 2D Image | 1,4,7-Trioxa-10,13-diazacyclopentadecane-9,14-dione | C10H18N2O5

1,4,7-Trioxa-10,13-diazacyclopentadecane-9,14-dione

  • Molecular FormulaC10H18N2O5
  • Average mass246.260 Da
  • Monoisotopic mass246.121567 Da
  • ChemSpider ID2399148

More details:






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

1,4,7-Trioxa-10,13-diazacyclopentadecan-9,14-dion [German] [ACD/IUPAC Name]
1,4,7-Trioxa-10,13-diazacyclopentadecane-9,14-dione [ACD/Index Name] [ACD/IUPAC Name]
1,4,7-Trioxa-10,13-diazacyclopentadécane-9,14-dione [French] [ACD/IUPAC Name]
1,4,7-Trioxa-10,13-diaza-cyclopentadecane-9,14-dione
8,11,14-trioxa-2,5-diazacyclopentadecane-1,6-dione

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

A1722/0073361 [DBID]
BAS 03377391 [DBID]
EU-0084983 [DBID]
ZINC04143197 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 581.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.4±30.1 °C
Index of Refraction: 1.430
Molar Refractivity: 57.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -4.07
ACD/LogD (pH 5.5): -2.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.10
ACD/LogD (pH 7.4): -2.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.10
Polar Surface Area: 86 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 224.3±3.0 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) =  -2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-010  (Modified Grain method)
    Subcooled liquid VP: 5.18E-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):  2.347e+005
       log Kow used: -2.68 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.325E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.68  (KowWin est)
  Log Kaw used:  -13.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0085
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5205  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8741  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3950
   Biowin6 (MITI Non-Linear Model):   0.2242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0315
 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):  6.91E-006 Pa (5.18E-008 mm Hg)
  Log Koa (Koawin est  ): 10.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.434 
       Octanol/air (Koa) model:  0.0155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.553 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.9976 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.133E+012  hours   (4.72E+010 days)
    Half-Life from Model Lake : 1.236E+013  hours   (5.15E+011 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       2.78e-007       4.5          1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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