ChemSpider 2D Image | N-[3-Bromo-4-(4-morpholinyl)phenyl]acetamide | C12H15BrN2O2

N-[3-Bromo-4-(4-morpholinyl)phenyl]acetamide

  • Molecular FormulaC12H15BrN2O2
  • Average mass299.164 Da
  • Monoisotopic mass298.031677 Da
  • ChemSpider ID21305302

More details:

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

Acetamide, N-[3-bromo-4-(4-morpholinyl)phenyl]- [ACD/Index Name]
N-[3-Brom-4-(4-morpholinyl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[3-Bromo-4-(4-morpholinyl)phenyl]acetamide [ACD/IUPAC Name]
N-[3-Bromo-4-(4-morpholinyl)phényl]acétamide [French] [ACD/IUPAC Name]
N-[3-bromo-4-(morpholin-4-yl)phenyl]acetamide
945339-69-5 [RN]
AGN-PC-01DGU1
AKOS000477162
Ambcb9135024
MCULE-3071834562
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 487.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 248.4±28.7 °C
    Index of Refraction: 1.610
    Molar Refractivity: 70.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 12.95
    ACD/KOC (pH 5.5): 201.20
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 17.00
    ACD/KOC (pH 7.4): 264.16
    Polar Surface Area: 42 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 202.0±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.54E-008  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  374.5
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4707.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.925E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -10.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1523
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0844  (months      )
   Biowin4 (Primary Survey Model) :   3.1703  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1361
   Biowin6 (MITI Non-Linear Model):   0.0341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9098
 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):  0.000363 Pa (2.72E-006 mm Hg)
  Log Koa (Koawin est  ): 12.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00827 
       Octanol/air (Koa) model:  1.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.23 
       Mackay model           :  0.398 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.8945 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.325 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.09
      Log Koc:  1.864 

 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 = 0.671 (BCF = 4.688)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.779E+009  hours   (1.574E+008 days)
    Half-Life from Model Lake : 4.122E+010  hours   (1.718E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       3e-006          2.65         1000       
   Water     28.2            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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