ChemSpider 2D Image | N,N'-Bis(5-chloro-2-methoxyphenyl)succinamide | C18H18Cl2N2O4

N,N'-Bis(5-chloro-2-methoxyphenyl)succinamide

  • Molecular FormulaC18H18Cl2N2O4
  • Average mass397.253 Da
  • Monoisotopic mass396.064362 Da
  • ChemSpider ID872296

More details:

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

Butanediamide, N1,N4-bis(5-chloro-2-methoxyphenyl)- [ACD/Index Name]
N,N'-Bis(5-chlor-2-methoxyphenyl)succinamid [German] [ACD/IUPAC Name]
N,N'-Bis(5-chloro-2-methoxyphenyl)succinamide [ACD/IUPAC Name]
N,N'-Bis(5-chloro-2-méthoxyphényl)succinamide [French] [ACD/IUPAC Name]
547748-12-9 [RN]
AC1LK0ES
AGN-PC-0JZBIO
AKOS003302852
MCULE-9509297426
MFCD03400153
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12717543 [DBID]
ZINC00669798 [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: 595.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.8±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 102.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 476.15
    ACD/KOC (pH 5.5): 2872.95
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 476.16
    ACD/KOC (pH 7.4): 2873.02
    Polar Surface Area: 77 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 288.4±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-013  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  43.61
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36796 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.704E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -13.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8777
   Biowin2 (Non-Linear Model)     :   0.9614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6834  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3353
   Biowin6 (MITI Non-Linear Model):   0.0341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4279
 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):  1.39E-008 Pa (1.04E-010 mm Hg)
  Log Koa (Koawin est  ): 15.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  216 
       Octanol/air (Koa) model:  435 
   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 =  22.2340 E-12 cm3/molecule-sec
      Half-Life =     0.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.773 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    :  3491
      Log Koc:  3.543 

 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 = 0.980 (BCF = 9.553)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.583E+011  hours   (2.326E+010 days)
    Half-Life from Model Lake : 6.091E+012  hours   (2.538E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.00012         11.5         1000       
   Water     18.7            4.32e+003    1000       
   Soil      81.2            8.64e+003    1000       
   Sediment  0.0969          3.89e+004    0          
     Persistence Time: 3.54e+003 hr

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