ChemSpider 2D Image | 1,16-Dimethyl-4,8,10,14-tetraazapentacyclo[8.6.1.1~4,14~.0~2,8~.0~3,16~]octadecane-9,15,17,18-tetrone | C16H20N4O4

1,16-Dimethyl-4,8,10,14-tetraazapentacyclo[8.6.1.14,14.02,8.03,16]octadecane-9,15,17,18-tetrone

  • Molecular FormulaC16H20N4O4
  • Average mass332.354 Da
  • Monoisotopic mass332.148468 Da
  • ChemSpider ID166592

More details:






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

1,16-Dimethyl-4,8,10,14-tetraazapentacyclo[8.6.1.14,14.02,8.03,16]octadecan-9,15,17,18-tetron [German] [ACD/IUPAC Name]
1,16-Dimethyl-4,8,10,14-tetraazapentacyclo[8.6.1.14,14.02,8.03,16]octadecane-9,15,17,18-tetrone [ACD/IUPAC Name]
1,16-Diméthyl-4,8,10,14-tétraazapentacyclo[8.6.1.14,14.02,8.03,16]octadécane-9,15,17,18-tétrone [French] [ACD/IUPAC Name]
4H,9H-5,8-Propano-1H-3a,5,8,9a-tetraazacyclohepta(def)biphenylene-4,6,7,9-tetrone, hexahydro-6a,6b-dimethyl-
4H,9H-5,8-Propano-1H-3a,5,8,9a-tetraazacyclohepta[def]biphenylene-4,6,7,9-tetrone, hexahydro-6a,6b-dimethyl- [ACD/Index Name]
68675-79-6 [RN]
Quasimetacyclophane

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

Density: 1.6±0.1 g/cm3
Boiling Point: 466.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 209.0±23.9 °C
Index of Refraction: 1.691
Molar Refractivity: 81.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.63
ACD/LogD (pH 5.5): -0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.90
ACD/LogD (pH 7.4): -0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.90
Polar Surface Area: 81 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 79.0±5.0 dyne/cm
Molar Volume: 214.0±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.88E-013  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  3218
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.343E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -19.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2215
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0405  (months      )
   Biowin4 (Primary Survey Model) :   3.0613  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0027
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6327
 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):  3.6E-008 Pa (2.7E-010 mm Hg)
  Log Koa (Koawin est  ): 19.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  83.3 
       Octanol/air (Koa) model:  2.26E+007 
   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 =  48.0945 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.669 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    :  278.5
      Log Koc:  2.445 

 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: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.392E+018  hours   (5.798E+016 days)
    Half-Life from Model Lake : 1.518E+019  hours   (6.326E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.8e-011        5.34         1000       
   Water     47.5            1.44e+003    1000       
   Soil      52.4            2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 1.21e+003 hr




                    

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