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Search term: MF = 'C_{11}H_{13}BrN_{2}O_{2}'
ChemSpider 2D Image | MFCD00023337 | C11H13BrN2O2

MFCD00023337

  • Molecular FormulaC11H13BrN2O2
  • Average mass285.137 Da
  • Monoisotopic mass284.016022 Da
  • ChemSpider ID746159

More details:

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

4-(4-BROMOPHENYLCARBAMOYL)MORPHOLINE
4-Morpholinecarboxamide, N-(4-bromophenyl)- [ACD/Index Name]
67759-57-3 [RN]
MFCD00023337
N-(4-Bromophenyl)-4-morpholinecarboxamide [ACD/IUPAC Name]
N-(4-Bromophényl)-4-morpholinecarboxamide [French] [ACD/IUPAC Name]
N-(4-Bromphenyl)-4-morpholincarboxamid [German] [ACD/IUPAC Name]
Morpholine-4-carboxylic acid (4-bromo-phenyl)-amide
N-(4-bromophenyl)morpholin-4-ylcarboxamide
N-(4-bromophenyl)morpholine-4-carboxamide

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

ZINC00396417 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 463.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.2±28.7 °C
Index of Refraction: 1.628
Molar Refractivity: 65.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.66
ACD/KOC (pH 5.5): 335.08
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.66
ACD/KOC (pH 7.4): 335.05
Polar Surface Area: 42 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 183.3±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-007  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  366.4
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2009.9 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 :   2.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.229E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -9.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1541
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4244  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1439
   Biowin6 (MITI Non-Linear Model):   0.0529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2829
 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):  0.00168 Pa (1.26E-005 mm Hg)
  Log Koa (Koawin est  ): 11.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00179 
       Octanol/air (Koa) model:  0.176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0606 
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.0478 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0928 (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 = 0.753 (BCF = 5.66)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.731E+008  hours   (1.554E+007 days)
    Half-Life from Model Lake :  4.07E+009  hours   (1.696E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       2.85e-005       4.75         1000       
   Water     25.1            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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