ChemSpider 2D Image | 3,3',3'',3'''-(2,3-Dioxo-1,1,4,4-cyclodecanetetrayl)tetrapropanenitrile | C22H28N4O2


  • Molecular FormulaC22H28N4O2
  • Average mass380.483 Da
  • Monoisotopic mass380.221222 Da
  • ChemSpider ID337555

More details:

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

1,1,4,4-Cyclodecanetetrapropanenitrile, 2,3-dioxo- [ACD/Index Name]
3,3',3'',3'''-(2,3-Dioxo-1,1,4,4-cyclodecanetetrayl)tetrapropanenitrile [ACD/IUPAC Name]
3,3',3'',3'''-(2,3-Dioxo-1,1,4,4-cyclodécanetétrayl)tetrapropanenitrile [French] [ACD/IUPAC Name]
3,3',3'',3'''-(2,3-Dioxo-1,1,4,4-cyclodecantetrayl)tetrapropannitril [German] [ACD/IUPAC Name]

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

AIDS144384 [DBID]
AIDS-144384 [DBID]
NCI60_023269 [DBID]
NSC666697 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 662.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 354.2±21.8 °C
Index of Refraction: 1.481
Molar Refractivity: 101.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 0.81
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.49
ACD/KOC (pH 5.5): 212.08
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.49
ACD/KOC (pH 7.4): 212.08
Polar Surface Area: 129 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 357.1±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-013  (Modified Grain method)
    Subcooled liquid VP: 6.11E-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):  172.8
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.665E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -17.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4265
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6046  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7311  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5157
   Biowin6 (MITI Non-Linear Model):   0.1336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3445
 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):  8.15E-009 Pa (6.11E-011 mm Hg)
  Log Koa (Koawin est  ): 18.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  368 
       Octanol/air (Koa) model:  8.61E+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 =  17.2345 E-12 cm3/molecule-sec
      Half-Life =     0.621 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.447 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    :  4.867E+004
      Log Koc:  4.687 

 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 = 0.295 (BCF = 1.973)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.397E+015  hours   (3.499E+014 days)
    Half-Life from Model Lake : 9.161E+016  hours   (3.817E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.59e-008       14.9         1000       
   Water     42.2            4.32e+003    1000       
   Soil      57.7            8.64e+003    1000       
   Sediment  0.0999          3.89e+004    0          
     Persistence Time: 1.87e+003 hr


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