ChemSpider 2D Image | N-[2-(4-Chlorophenyl)-5-(hydroxymethyl)-1,3-dioxan-5-yl]-N'-phenylethanediamide | C19H19ClN2O5

N-[2-(4-Chlorophenyl)-5-(hydroxymethyl)-1,3-dioxan-5-yl]-N'-phenylethanediamide

  • Molecular FormulaC19H19ClN2O5
  • Average mass390.818 Da
  • Monoisotopic mass390.098236 Da
  • ChemSpider ID2996591

More details:

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

Ethanediamide, N1-[2-(4-chlorophenyl)-5-(hydroxymethyl)-1,3-dioxan-5-yl]-N2-phenyl- [ACD/Index Name]
N-[2-(4-Chlorophenyl)-5-(hydroxymethyl)-1,3-dioxan-5-yl]-N'-phenylethanediamide [ACD/IUPAC Name]
N-[2-(4-Chlorophényl)-5-(hydroxyméthyl)-1,3-dioxan-5-yl]-N'-phényléthanediamide [French] [ACD/IUPAC Name]
N-[2-(4-Chlorphenyl)-5-(hydroxymethyl)-1,3-dioxan-5-yl]-N'-phenylethandiamid [German] [ACD/IUPAC Name]
356098-62-9 [RN]
ethanediamide, N-[2-(4-chlorophenyl)-5-(hydroxymethyl)-1,3-dioxan-5-yl]-N'-phenyl-
MFCD02604379
N'-[2-(4-chlorophenyl)-5-(hydroxymethyl)(1,3-dioxan-5-yl)]-N-phenylethane-1,2-diamide
N'-[2-(4-chlorophenyl)-5-(hydroxymethyl)-1,3-dioxan-5-yl]-N-phenyloxamide

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

ZINC04525887 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.636
    Molar Refractivity: 99.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.85
    ACD/KOC (pH 5.5): 395.71
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.83
    ACD/KOC (pH 7.4): 395.40
    Polar Surface Area: 97 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 64.7±5.0 dyne/cm
    Molar Volume: 276.6±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-017  (Modified Grain method)
    Subcooled liquid VP: 1.46E-014 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):  211.7
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3114e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.413E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -18.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2075
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9730  (months      )
   Biowin4 (Primary Survey Model) :   3.4908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1936
   Biowin6 (MITI Non-Linear Model):   0.0225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2395
 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):  1.95E-012 Pa (1.46E-014 mm Hg)
  Log Koa (Koawin est  ): 19.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+006 
       Octanol/air (Koa) model:  7.18E+006 
   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 =  75.0854 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.709 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    :  10
      Log Koc:  1.000 

 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 = -0.253 (BCF = 0.559)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.144E+016  hours   (2.143E+015 days)
    Half-Life from Model Lake : 5.612E+017  hours   (2.338E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       2.48e-005       3.42         1000       
   Water     36.1            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.45e+003 hr

    Click to predict properties on the Chemicalize site


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