ChemSpider 2D Image | 2-(2,4-Dichlorophenyl)-6-(4-heptanyl)-4-methyl-2a,7,8,8b-tetrahydro-6H-1,3,6,8a-tetraazaacenaphthylene | C22H28Cl2N4

2-(2,4-Dichlorophenyl)-6-(4-heptanyl)-4-methyl-2a,7,8,8b-tetrahydro-6H-1,3,6,8a-tetraazaacenaphthylene

  • Molecular FormulaC22H28Cl2N4
  • Average mass419.391 Da
  • Monoisotopic mass418.169098 Da
  • ChemSpider ID10147550

More details:

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

2-(2,4-Dichlorophenyl)-6-(4-heptanyl)-4-methyl-2a,7,8,8b-tetrahydro-6H-1,3,6,8a-tetraazaacenaphthylene [ACD/IUPAC Name]
2-(2,4-Dichlorophényl)-6-(4-heptanyl)-4-méthyl-2a,7,8,8b-tétrahydro-6H-1,3,6,8a-tétraazaacénaphtylène [French] [ACD/IUPAC Name]
2-(2,4-Dichlorphenyl)-6-(4-heptanyl)-4-methyl-2a,7,8,8b-tetrahydro-6H-1,3,6,8a-tetraazaacenaphthylen [German] [ACD/IUPAC Name]
6H-1,3,6,8a-Tetraazaacenaphthylene, 2-(2,4-dichlorophenyl)-2a,7,8,8b-tetrahydro-4-methyl-6-(1-propylbutyl)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 528.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.4±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 116.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 77.78
ACD/KOC (pH 5.5): 212.53
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 115.04
ACD/KOC (pH 7.4): 314.35
Polar Surface Area: 31 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 319.5±7.0 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) =  7.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-009  (Modified Grain method)
    Subcooled liquid VP: 7.89E-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):  0.0006693
       log Kow used: 7.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.328E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.66  (KowWin est)
  Log Kaw used:  -8.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0222
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6043  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6240  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3647
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8649
 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):  1.05E-005 Pa (7.89E-008 mm Hg)
  Log Koa (Koawin est  ): 15.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.285 
       Octanol/air (Koa) model:  1.58E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.6680 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.677 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.569E+007
      Log Koc:  7.196 

 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 = 3.909 (BCF = 8106)
       log Kow used: 7.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.931E+006  hours   (2.888E+005 days)
    Half-Life from Model Lake : 7.561E+007  hours   (3.15E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00172         1.28         1000       
   Water     0.653           4.32e+003    1000       
   Soil      48.8            8.64e+003    1000       
   Sediment  50.6            3.89e+004    0          
     Persistence Time: 1.33e+004 hr

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