ChemSpider 2D Image | MFCD00023339 | C11H13ClN2O2

MFCD00023339

  • Molecular FormulaC11H13ClN2O2
  • Average mass240.686 Da
  • Monoisotopic mass240.066559 Da
  • ChemSpider ID664518

More details:

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

4-(4-CHLOROPHENYLCARBAMOYL)MORPHOLINE
4-Morpholinecarboxamide, N-(4-chlorophenyl)- [ACD/Index Name]
52625-27-1 [RN]
MFCD00023339
Morpholine-4-carboxylic acid (4-chloro-phenyl)-amide
N-(4-Chlorophenyl)-4-morpholinecarboxamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-4-morpholinecarboxamide [French] [ACD/IUPAC Name]
N-(4-Chlorophenyl)morpholine-4-carboxamide
N-(4-Chlorphenyl)-4-morpholincarboxamid [German] [ACD/IUPAC Name]
MORPHOLINE-4-CARBOXYLIC ACID-(4-CHLOROPHENYL)AMIDE
More...

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

BAS 01215250 [DBID]
ZINC00227429 [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: 448.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.8±28.7 °C
    Index of Refraction: 1.612
    Molar Refractivity: 62.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.27
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 10.39
    ACD/KOC (pH 5.5): 185.86
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 10.39
    ACD/KOC (pH 7.4): 185.85
    Polar Surface Area: 42 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 179.1±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-006  (Modified Grain method)
    Subcooled liquid VP: 2.45E-005 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):  1056
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2031.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.648E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -9.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1032
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4520  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1155
   Biowin6 (MITI Non-Linear Model):   0.0348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6852
 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):  0.00327 Pa (2.45E-005 mm Hg)
  Log Koa (Koawin est  ): 11.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000918 
       Octanol/air (Koa) model:  0.0532 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0321 
       Mackay model           :  0.0684 
       Octanol/air (Koa) model:  0.81 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.2763 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.365 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0503 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.24
      Log Koc:  1.535 

 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 = 0.564 (BCF = 3.663)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.842E+008  hours   (7.677E+006 days)
    Half-Life from Model Lake :  2.01E+009  hours   (8.375E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       5.6e-005        4.73         1000       
   Water     30.1            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement