ChemSpider 2D Image | 2-[2-(1-Azepanyl)-2-oxoethyl]-5,6-dichloro-1H-isoindole-1,3(2H)-dione | C16H16Cl2N2O3

2-[2-(1-Azepanyl)-2-oxoethyl]-5,6-dichloro-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC16H16Cl2N2O3
  • Average mass355.216 Da
  • Monoisotopic mass354.053802 Da
  • ChemSpider ID1669490

More details:

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

1H-Isoindole-1,3(2H)-dione, 5,6-dichloro-2-[2-(hexahydro-1H-azepin-1-yl)-2-oxoethyl]- [ACD/Index Name]
2-[2-(1-Azepanyl)-2-oxoethyl]-5,6-dichlor-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[2-(1-Azepanyl)-2-oxoethyl]-5,6-dichloro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[2-(1-Azépanyl)-2-oxoéthyl]-5,6-dichloro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[2-(Azepan-1-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione

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

ZINC02879936 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 551.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.3±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 85.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 78.10
ACD/KOC (pH 5.5): 787.73
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 78.10
ACD/KOC (pH 7.4): 787.73
Polar Surface Area: 58 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 249.0±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-012  (Modified Grain method)
    Subcooled liquid VP: 1.1E-009 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):  8.213
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.124E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -10.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4237
   Biowin2 (Non-Linear Model)     :   0.0331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9468  (months      )
   Biowin4 (Primary Survey Model) :   3.2100  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0215
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4213
 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):  1.47E-007 Pa (1.1E-009 mm Hg)
  Log Koa (Koawin est  ): 14.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.5 
       Octanol/air (Koa) model:  52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.0984 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  760.5
      Log Koc:  2.881 

 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 = 1.866 (BCF = 73.46)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.468E+009  hours   (1.861E+008 days)
    Half-Life from Model Lake : 4.874E+010  hours   (2.031E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.00152         5.34         1000       
   Water     9.61            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.539           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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