ChemSpider 2D Image | 2-[(E)-(5-Chloro-9,10-dioxo-9,10-dihydro-1-anthracenyl)diazenyl]-N-(2-chlorophenyl)-3-oxobutanamide | C24H15Cl2N3O4

2-[(E)-(5-Chloro-9,10-dioxo-9,10-dihydro-1-anthracenyl)diazenyl]-N-(2-chlorophenyl)-3-oxobutanamide

  • Molecular FormulaC24H15Cl2N3O4
  • Average mass480.300 Da
  • Monoisotopic mass479.043976 Da
  • ChemSpider ID248210

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-(5-Chlor-9,10-dioxo-9,10-dihydro-1-anthracenyl)diazenyl]-N-(2-chlorphenyl)-3-oxobutanamid [German] [ACD/IUPAC Name]
2-[(E)-(5-Chloro-9,10-dioxo-9,10-dihydro-1-anthracenyl)diazenyl]-N-(2-chlorophenyl)-3-oxobutanamide [ACD/IUPAC Name]
2-[(E)-(5-Chloro-9,10-dioxo-9,10-dihydro-1-anthracényl)diazényl]-N-(2-chlorophényl)-3-oxobutanamide [French] [ACD/IUPAC Name]
Butanamide, 2-[(E)-2-(5-chloro-9,10-dihydro-9,10-dioxo-1-anthracenyl)diazenyl]-N-(2-chlorophenyl)-3-oxo- [ACD/Index Name]

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

NSC134846 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 716.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.7±3.0 kJ/mol
Flash Point: 387.0±32.9 °C
Index of Refraction: 1.691
Molar Refractivity: 124.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 1965.82
ACD/KOC (pH 5.5): 6233.26
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 56.99
ACD/KOC (pH 7.4): 180.70
Polar Surface Area: 105 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 325.5±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-016  (Modified Grain method)
    Subcooled liquid VP: 8.54E-013 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):  0.001278
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0045731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.332E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -18.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1429
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3025  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9101  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2385
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9117
 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):  1.14E-010 Pa (8.54E-013 mm Hg)
  Log Koa (Koawin est  ): 23.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E+004 
       Octanol/air (Koa) model:  3.31E+010 
   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 =   5.6424 E-12 cm3/molecule-sec
      Half-Life =     1.896 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8094
      Log Koc:  3.908 

 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 = 0.160 (BCF = 1.445)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.024E+016  hours   (2.51E+015 days)
    Half-Life from Model Lake : 6.572E+017  hours   (2.738E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       6.82e-008       45.5         1000       
   Water     2.78            4.32e+003    1000       
   Soil      81.5            8.64e+003    1000       
   Sediment  15.8            3.89e+004    0          
     Persistence Time: 9.65e+003 hr

Click to predict properties on the Chemicalize site


Advertisement