ChemSpider 2D Image | 4-(2-Aminopropyl)-3-bromo-N,N-dimethylaniline | C11H17BrN2

4-(2-Aminopropyl)-3-bromo-N,N-dimethylaniline

  • Molecular FormulaC11H17BrN2
  • Average mass257.170 Da
  • Monoisotopic mass256.057495 Da
  • ChemSpider ID2306603

More details:

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

4-(2-Aminopropyl)-3-brom-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-(2-Aminopropyl)-3-bromo-N,N-dimethylaniline [ACD/IUPAC Name]
4-(2-Aminopropyl)-3-bromo-N,N-diméthylaniline [French] [ACD/IUPAC Name]
Benzeneethanamine, 2-bromo-4-(dimethylamino)-α-methyl- [ACD/Index Name]
72727-93-6 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 349.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 165.2±23.7 °C
Index of Refraction: 1.584
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.56
Polar Surface Area: 29 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 197.0±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000357  (Modified Grain method)
    Subcooled liquid VP: 0.00141 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):  853.4
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4753.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.416E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -6.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5180
   Biowin2 (Non-Linear Model)     :   0.0543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1896  (months      )
   Biowin4 (Primary Survey Model) :   3.0099  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0182
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8741
 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):  0.188 Pa (0.00141 mm Hg)
  Log Koa (Koawin est  ): 9.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-005 
       Octanol/air (Koa) model:  0.000581 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000576 
       Mackay model           :  0.00127 
       Octanol/air (Koa) model:  0.0444 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.0374 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  854.3
      Log Koc:  2.932 

 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 = 1.474 (BCF = 29.77)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.375E+005  hours   (5728 days)
    Half-Life from Model Lake :   1.5E+006  hours   (6.249E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.0174          1.04         1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.243           1.3e+004     0          
     Persistence Time: 1.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement