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ChemSpider 2D Image | N,N'-(2,2-Dimethyl-1,3-propanediyl)bis[2-(4-chlorophenyl)acetamide] | C21H24Cl2N2O2

N,N'-(2,2-Dimethyl-1,3-propanediyl)bis[2-(4-chlorophenyl)acetamide]

  • Molecular FormulaC21H24Cl2N2O2
  • Average mass407.333 Da
  • Monoisotopic mass406.121490 Da
  • ChemSpider ID1386531

More details:

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

Benzeneacetamide, N,N'-(2,2-dimethyl-1,3-propanediyl)bis[4-chloro- [ACD/Index Name]
N,N'-(2,2-Dimethyl-1,3-propandiyl)bis[2-(4-chlorphenyl)acetamid] [German] [ACD/IUPAC Name]
N,N'-(2,2-Dimethyl-1,3-propanediyl)bis[2-(4-chlorophenyl)acetamide] [ACD/IUPAC Name]
N,N'-(2,2-Diméthyl-1,3-propanediyl)bis[2-(4-chlorophényl)acétamide] [French] [ACD/IUPAC Name]
2-(4-chlorophenyl)-N-(3-{[(4-chlorophenyl)acetyl]amino}-2,2-dimethylpropyl)acetamide
2-(4-chlorophenyl)-N-[3-[[2-(4-chlorophenyl)acetyl]amino]-2,2-dimethylpropyl]acetamide
2-(4-chlorophenyl)-N-{3-[2-(4-chlorophenyl)acetylamino]-2,2-dimethylpropyl}acetamide
2-(4-Chloro-phenyl)-N-{3-[2-(4-chloro-phenyl)-acetylamino]-2,2-dimethyl-propyl}-acetamide
547723-93-3 [RN]
AC1LWNAC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40357909 [DBID]
ZINC02098204 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 654.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.4±3.0 kJ/mol
    Flash Point: 349.8±31.5 °C
    Index of Refraction: 1.570
    Molar Refractivity: 109.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1115.84
    ACD/KOC (pH 5.5): 5285.35
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1115.84
    ACD/KOC (pH 7.4): 5285.35
    Polar Surface Area: 58 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 334.3±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-013  (Modified Grain method)
    Subcooled liquid VP: 1.1E-010 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):  0.5497
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.218E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -11.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5345
   Biowin2 (Non-Linear Model)     :   0.1199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4156  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0497  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1125
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5526
 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):  1.47E-008 Pa (1.1E-010 mm Hg)
  Log Koa (Koawin est  ): 15.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  205 
       Octanol/air (Koa) model:  891 
   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 =  25.4981 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.034 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    :  3.33E+005
      Log Koc:  5.522 

 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 = 2.636 (BCF = 432.9)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.206E+009  hours   (3.419E+008 days)
    Half-Life from Model Lake : 8.952E+010  hours   (3.73E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.00311         10.1         1000       
   Water     3.82            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  3.83            3.89e+004    0          
     Persistence Time: 8.18e+003 hr

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