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ChemSpider 2D Image | 3-(1-Azepanyl)-1-benzyl-4-chloro-1H-pyrrole-2,5-dione | C17H19ClN2O2

3-(1-Azepanyl)-1-benzyl-4-chloro-1H-pyrrole-2,5-dione

  • Molecular FormulaC17H19ClN2O2
  • Average mass318.798 Da
  • Monoisotopic mass318.113495 Da
  • ChemSpider ID1328343

More details:






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

1H-Pyrrole-2,5-dione, 3-chloro-4-(hexahydro-1H-azepin-1-yl)-1-(phenylmethyl)- [ACD/Index Name]
3-(1-Azepanyl)-1-benzyl-4-chlor-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-(1-Azepanyl)-1-benzyl-4-chloro-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-(1-Azépanyl)-1-benzyl-4-chloro-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 434.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.4±28.7 °C
Index of Refraction: 1.621
Molar Refractivity: 85.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 114.64
ACD/KOC (pH 5.5): 1036.78
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 114.64
ACD/KOC (pH 7.4): 1036.78
Polar Surface Area: 41 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 244.2±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-010  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  2.714
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1377 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.628E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -9.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4072
   Biowin2 (Non-Linear Model)     :   0.0220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0887  (months      )
   Biowin4 (Primary Survey Model) :   3.0041  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2163
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2398
 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):  2.45E-006 Pa (1.84E-008 mm Hg)
  Log Koa (Koawin est  ): 13.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  3.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.3926 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.084 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.527E+004
      Log Koc:  4.184 

 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 = 2.496 (BCF = 313.6)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.565E+007  hours   (1.902E+006 days)
    Half-Life from Model Lake :  4.98E+008  hours   (2.075E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.00643         2.16         1000       
   Water     8.81            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  3.8             1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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