ChemSpider 2D Image | 2,4-Dichloro-N-[4-(4-morpholinylmethyl)phenyl]benzamide | C18H18Cl2N2O2

2,4-Dichloro-N-[4-(4-morpholinylmethyl)phenyl]benzamide

  • Molecular FormulaC18H18Cl2N2O2
  • Average mass365.254 Da
  • Monoisotopic mass364.074524 Da
  • ChemSpider ID848788

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

2,4-Dichlor-N-[4-(4-morpholinylmethyl)phenyl]benzamid [German] [ACD/IUPAC Name]
2,4-Dichloro-N-[4-(4-morpholinylmethyl)phenyl]benzamide [ACD/IUPAC Name]
2,4-Dichloro-N-[4-(4-morpholinylméthyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,4-dichloro-N-[4-(4-morpholinylmethyl)phenyl]- [ACD/Index Name]
2,4-Dichloro-N-(4-morpholin-4-ylmethyl-phenyl)-benzamide
2,4-dichloro-N-[4-(morpholin-4-ylmethyl)phenyl]benzamide
638154-40-2 [RN]
AC1LJSG1
AGN-PC-0JYVZH
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-970/41680385 [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: 439.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 219.6±28.7 °C
    Index of Refraction: 1.640
    Molar Refractivity: 97.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 10.89
    ACD/KOC (pH 5.5): 88.12
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 142.90
    ACD/KOC (pH 7.4): 1156.63
    Polar Surface Area: 42 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 269.6±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-010  (Modified Grain method)
    Subcooled liquid VP: 1.47E-008 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):  6.822
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.077 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.088E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -12.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1337
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6611  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8978  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2382
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0238
 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):  1.96E-006 Pa (1.47E-008 mm Hg)
  Log Koa (Koawin est  ): 16.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53 
       Octanol/air (Koa) model:  5.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.5120 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1531
      Log Koc:  3.185 

 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 = 1.884 (BCF = 76.51)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.44E+011  hours   (1.85E+010 days)
    Half-Life from Model Lake : 4.844E+012  hours   (2.018E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       4.11e-007       1.55         1000       
   Water     5.19            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.382           3.89e+004    0          
     Persistence Time: 7.35e+003 hr

    Click to predict properties on the Chemicalize site


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