ChemSpider 2D Image | 2-(2,5-Dichlorophenoxy)-N-(10-isopropylidene-3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)butanamide | C22H24Cl2N2O4

2-(2,5-Dichlorophenoxy)-N-(10-isopropylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl)butanamide

  • Molecular FormulaC22H24Cl2N2O4
  • Average mass451.343 Da
  • Monoisotopic mass450.111328 Da
  • ChemSpider ID3635399

More details:






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

2-(2,5-Dichlorophenoxy)-N-(10-isopropylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl)butanamide [ACD/IUPAC Name]
2-(2,5-Dichlorophénoxy)-N-(10-isopropylidène-3,5-dioxo-4-azatricyclo[5.2.1.02,6]déc-4-yl)butanamide [French] [ACD/IUPAC Name]
2-(2,5-Dichlorphenoxy)-N-(10-isopropyliden-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl)butanamid [German] [ACD/IUPAC Name]
Butanamide, 2-(2,5-dichlorophenoxy)-N-[octahydro-8-(1-methylethylidene)-1,3-dioxo-4,7-methano-2H-isoindol-2-yl]- [ACD/Index Name]
2-(2,5-dichlorophenoxy)-N-[1,3-dioxo-8-(propan-2-ylidene)octahydro-2H-4,7-methanoisoindol-2-yl]butanamide
2-(2,5-dichlorophenoxy)-N-[10-(1-methylethylidene)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl]butanamide
2-(2,5-dichlorophenoxy)-N-[10-(methylethylidene)-3,5-dioxo-4-azatricyclo[5.2.1.0<2,6>]dec-4-yl]butanamide
cid_4435672
MFCD03233402

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

AK-968/41017673 [DBID]
MLS000537159 [DBID]
SMR000159824 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.617
Molar Refractivity: 113.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1594.09
ACD/KOC (pH 5.5): 6821.73
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1533.32
ACD/KOC (pH 7.4): 6561.66
Polar Surface Area: 76 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 323.8±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-015  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  0.1654
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.946E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -12.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2997
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7304  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9430  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6822
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5375
 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):  2.92E-010 Pa (2.19E-012 mm Hg)
  Log Koa (Koawin est  ): 16.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+004 
       Octanol/air (Koa) model:  1.07E+004 
   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 = 165.0655 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.778 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  8.494E+005
      Log Koc:  5.929 

 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 = 2.858 (BCF = 721)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.316E+010  hours   (2.215E+009 days)
    Half-Life from Model Lake : 5.799E+011  hours   (2.416E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.0018          0.2          1000       
   Water     5.35            4.32e+003    1000       
   Soil      83.8            8.64e+003    1000       
   Sediment  10.9            3.89e+004    0          
     Persistence Time: 5.1e+003 hr




                    

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