ChemSpider 2D Image | 3-{[4-(1-Azepanylcarbonyl)phenyl]amino}-1-benzyl-4-chloro-1H-pyrrole-2,5-dione | C24H24ClN3O3

3-{[4-(1-Azepanylcarbonyl)phenyl]amino}-1-benzyl-4-chloro-1H-pyrrole-2,5-dione

  • Molecular FormulaC24H24ClN3O3
  • Average mass437.919 Da
  • Monoisotopic mass437.150604 Da
  • ChemSpider ID1009592

More details:

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

1H-Pyrrole-2,5-dione, 3-chloro-4-[[4-[(hexahydro-1H-azepin-1-yl)carbonyl]phenyl]amino]-1-(phenylmethyl)- [ACD/Index Name]
3-{[4-(1-Azepanylcarbonyl)phenyl]amino}-1-benzyl-4-chlor-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-{[4-(1-Azepanylcarbonyl)phenyl]amino}-1-benzyl-4-chloro-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-{[4-(1-Azépanylcarbonyl)phényl]amino}-1-benzyl-4-chloro-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
3-[4-(azepane-1-carbonyl)anilino]-1-benzyl-4-chloropyrrole-2,5-dione
4-{[4-(azaperhydroepinylcarbonyl)phenyl]amino}-3-chloro-1-benzylazoline-2,5-dione
785846-31-3 [RN]

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

ZINC00960059 [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: 602.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 318.1±31.5 °C
Index of Refraction: 1.658
Molar Refractivity: 119.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.27
ACD/KOC (pH 5.5): 1066.57
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.27
ACD/KOC (pH 7.4): 1066.58
Polar Surface Area: 70 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 323.1±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-015  (Modified Grain method)
    Subcooled liquid VP: 1.39E-012 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):  0.2697
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.397E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -15.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5322
   Biowin2 (Non-Linear Model)     :   0.0773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8911  (months      )
   Biowin4 (Primary Survey Model) :   3.2172  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4840
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3924
 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):  1.85E-010 Pa (1.39E-012 mm Hg)
  Log Koa (Koawin est  ): 20.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E+004 
       Octanol/air (Koa) model:  3.41E+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 =  94.3314 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.361 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.35E+004
      Log Koc:  4.525 

 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 = 2.743 (BCF = 553.1)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.361E+014  hours   (9.836E+012 days)
    Half-Life from Model Lake : 2.575E+015  hours   (1.073E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       3.12e-005       2.71         1000       
   Water     7.74            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  7.13            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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