ChemSpider 2D Image | N-{4-[Bis(2-chloroethyl)amino]phenyl}-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)butanamide | C25H32Cl2N2O3

N-{4-[Bis(2-chloroethyl)amino]phenyl}-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)butanamide

  • Molecular FormulaC25H32Cl2N2O3
  • Average mass479.439 Da
  • Monoisotopic mass478.178986 Da
  • ChemSpider ID8066951

More details:

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

1,4-Cyclohexadiene-1-propanamide, N-[4-[bis(2-chloroethyl)amino]phenyl]-N,β,β,2,4,5-hexamethyl-3,6-dioxo- [ACD/Index Name]
N-{4-[Bis(2-chlorethyl)amino]phenyl}-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)butanamid [German] [ACD/IUPAC Name]
N-{4-[Bis(2-chloroethyl)amino]phenyl}-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)butanamide [ACD/IUPAC Name]
N-{4-[Bis(2-chloroéthyl)amino]phényl}-N,3-diméthyl-3-(2,4,5-triméthyl-3,6-dioxo-1,4-cyclohexadién-1-yl)butanamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 603.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.6±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 131.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1746.53
ACD/KOC (pH 5.5): 6665.88
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2374.66
ACD/KOC (pH 7.4): 9063.25
Polar Surface Area: 58 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 394.0±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-013  (Modified Grain method)
    Subcooled liquid VP: 8.53E-011 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):  0.01729
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050482 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.830E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -14.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1311
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2272  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6743  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0847
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6832
 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-008 Pa (8.53E-011 mm Hg)
  Log Koa (Koawin est  ): 19.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  264 
       Octanol/air (Koa) model:  2.12E+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 = 112.9044 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.137 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   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    :  1.316E+004
      Log Koc:  4.119 

 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 = 3.581 (BCF = 3814)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.245E+013  hours   (5.186E+011 days)
    Half-Life from Model Lake : 1.358E+014  hours   (5.658E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       2.28e-006       1.33         1000       
   Water     1.86            4.32e+003    1000       
   Soil      69.4            8.64e+003    1000       
   Sediment  28.7            3.89e+004    0          
     Persistence Time: 1.13e+004 hr

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