ChemSpider 2D Image | 4-Bromo-N-[3-(dimethylamino)propyl]benzamide | C12H17BrN2O

4-Bromo-N-[3-(dimethylamino)propyl]benzamide

  • Molecular FormulaC12H17BrN2O
  • Average mass285.180 Da
  • Monoisotopic mass284.052429 Da
  • ChemSpider ID1618910

More details:

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

4-Brom-N-[3-(dimethylamino)propyl]benzamid [German] [ACD/IUPAC Name]
4-Bromo-N-[3-(dimethylamino)propyl]benzamide [ACD/IUPAC Name]
4-Bromo-N-[3-(diméthylamino)propyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-bromo-N-[3-(dimethylamino)propyl]- [ACD/Index Name]
301234-82-2 [RN]
4-Bromo-N-(3-dimethylamino-propyl)-benzamide
4-bromo-N1-[3-(dimethylamino)propyl]benzamide
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD01213186

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 394.8±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 192.6±23.7 °C
    Index of Refraction: 1.550
    Molar Refractivity: 69.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): -0.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.07
    Polar Surface Area: 32 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 219.2±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-007  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  168.2
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5843.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.272E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -10.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5063
   Biowin2 (Non-Linear Model)     :   0.0953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1239  (months      )
   Biowin4 (Primary Survey Model) :   3.2002  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2542
   Biowin6 (MITI Non-Linear Model):   0.0870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2695
 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):  0.00152 Pa (1.14E-005 mm Hg)
  Log Koa (Koawin est  ): 12.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00197 
       Octanol/air (Koa) model:  0.678 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0665 
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.9558 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.396 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  919.6
      Log Koc:  2.964 

 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 = 1.057 (BCF = 11.41)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.851E+008  hours   (2.438E+007 days)
    Half-Life from Model Lake : 6.382E+009  hours   (2.659E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       1.15e-005       2.79         1000       
   Water     17.8            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 2.17e+003 hr

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