ChemSpider 2D Image | 2-Bromo-N-[2-(4-morpholinyl)ethyl]benzamide | C13H17BrN2O2

2-Bromo-N-[2-(4-morpholinyl)ethyl]benzamide

  • Molecular FormulaC13H17BrN2O2
  • Average mass313.190 Da
  • Monoisotopic mass312.047333 Da
  • ChemSpider ID681824

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

2-Brom-N-[2-(4-morpholinyl)ethyl]benzamid [German] [ACD/IUPAC Name]
2-Bromo-N-[2-(4-morpholinyl)ethyl]benzamide [ACD/IUPAC Name]
2-Bromo-N-[2-(4-morpholinyl)éthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-bromo-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
(2-bromophenyl)-N-(2-morpholin-4-ylethyl)carboxamide
2-bromo-N-(2-morpholin-4-ylethyl)benzamide
2-Bromo-N-(2-morpholin-4-yl-ethyl)-benzamide
2-bromo-N-[2-(morpholin-4-yl)ethyl]benzamide
346720-47-6 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0048243.P001 [DBID]
CBMicro_048146 [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: 454.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 228.4±27.3 °C
    Index of Refraction: 1.564
    Molar Refractivity: 73.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.43
    ACD/LogD (pH 5.5): 0.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.56
    ACD/LogD (pH 7.4): 1.68
    ACD/BCF (pH 7.4): 10.77
    ACD/KOC (pH 7.4): 182.29
    Polar Surface Area: 42 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 227.1±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-008  (Modified Grain method)
    Subcooled liquid VP: 1.41E-006 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):  649.2
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.146E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -12.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1456
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0534  (months      )
   Biowin4 (Primary Survey Model) :   3.1501  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2010
   Biowin6 (MITI Non-Linear Model):   0.0579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8737
 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):  0.000188 Pa (1.41E-006 mm Hg)
  Log Koa (Koawin est  ): 13.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  17.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.366 
       Mackay model           :  0.561 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.8321 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211.8
      Log Koc:  2.326 

 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 = 0.381 (BCF = 2.407)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.186E+011  hours   (4.94E+009 days)
    Half-Life from Model Lake : 1.293E+012  hours   (5.389E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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-007       1.58         1000       
   Water     36.7            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.44e+003 hr

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