ChemSpider 2D Image | N-[4-Chloro-2-(4-morpholinyl)phenyl]-3-methylbenzamide | C18H19ClN2O2

N-[4-Chloro-2-(4-morpholinyl)phenyl]-3-methylbenzamide

  • Molecular FormulaC18H19ClN2O2
  • Average mass330.809 Da
  • Monoisotopic mass330.113495 Da
  • ChemSpider ID2259109

More details:






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

Benzamide, N-[4-chloro-2-(4-morpholinyl)phenyl]-3-methyl- [ACD/Index Name]
N-[4-Chlor-2-(4-morpholinyl)phenyl]-3-methylbenzamid [German] [ACD/IUPAC Name]
N-[4-Chloro-2-(4-morpholinyl)phenyl]-3-methylbenzamide [ACD/IUPAC Name]
N-[4-Chloro-2-(4-morpholinyl)phényl]-3-méthylbenzamide [French] [ACD/IUPAC Name]
881594-52-1 [RN]
AC1MGJVW
AGN-PC-0KNFWB
AKOS000499754
ARONIS010567
HVDCCOSTZWGASG-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43341882 [DBID]
ZINC04840378 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 437.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.5±28.7 °C
Index of Refraction: 1.629
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 523.01
ACD/KOC (pH 5.5): 2992.63
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 573.20
ACD/KOC (pH 7.4): 3279.78
Polar Surface Area: 42 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 259.8±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-010  (Modified Grain method)
    Subcooled liquid VP: 4.37E-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):  3.208
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.635E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -11.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1198
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8690  (months      )
   Biowin4 (Primary Survey Model) :   3.0443  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0447
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9860
 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):  5.83E-006 Pa (4.37E-008 mm Hg)
  Log Koa (Koawin est  ): 15.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.515 
       Octanol/air (Koa) model:  526 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.0651 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1128
      Log Koc:  3.052 

 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 = 2.367 (BCF = 232.6)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.77E+009  hours   (4.071E+008 days)
    Half-Life from Model Lake : 1.066E+011  hours   (4.441E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       1.47e-005       1.96         1000       
   Water     8.52            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.43            1.3e+004     0          
     Persistence Time: 2.92e+003 hr




                    

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