ChemSpider 2D Image | N-[3-(4-Morpholinylcarbonyl)phenyl]benzamide | C18H18N2O3

N-[3-(4-Morpholinylcarbonyl)phenyl]benzamide

  • Molecular FormulaC18H18N2O3
  • Average mass310.347 Da
  • Monoisotopic mass310.131744 Da
  • ChemSpider ID668637

More details:

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

Benzamide, N-[3-(4-morpholinylcarbonyl)phenyl]- [ACD/Index Name]
N-[3-(4-Morpholinylcarbonyl)phenyl]benzamid [German] [ACD/IUPAC Name]
N-[3-(4-Morpholinylcarbonyl)phenyl]benzamide [ACD/IUPAC Name]
N-[3-(4-Morpholinylcarbonyl)phényl]benzamide [French] [ACD/IUPAC Name]
500001-33-2 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD02223750
N-[3-(morpholin-4-ylcarbonyl)phenyl]benzamide
N-[3-(morpholine-4-carbonyl)phenyl]benzamide
N-[3-(Morpholine-4-carbonyl)-phenyl]-benzamide

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

BAS 01374182 [DBID]
MLS000525417 [DBID]
SMR000122291 [DBID]
ZINC00239581 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 442.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.3±27.3 °C
    Index of Refraction: 1.638
    Molar Refractivity: 87.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.64
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 8.65
    ACD/KOC (pH 5.5): 163.04
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.65
    ACD/KOC (pH 7.4): 163.04
    Polar Surface Area: 59 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 244.4±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.94E-011  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  1358
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  500.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.989E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -11.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8008
   Biowin2 (Non-Linear Model)     :   0.9132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4182  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8060  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1964
   Biowin6 (MITI Non-Linear Model):   0.0605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6777
 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):  1.57E-006 Pa (1.18E-008 mm Hg)
  Log Koa (Koawin est  ): 13.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91 
       Octanol/air (Koa) model:  2.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.8325 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.04
      Log Koc:  1.909 

 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 = 0.107 (BCF = 1.28)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.922E+010  hours   (1.634E+009 days)
    Half-Life from Model Lake : 4.278E+011  hours   (1.783E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.69e-005       4.08         1000       
   Water     40.1            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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