ChemSpider 2D Image | 3-(4-Bromophenoxy)-N,N-dimethyl-1-propanamine | C11H16BrNO

3-(4-Bromophenoxy)-N,N-dimethyl-1-propanamine

  • Molecular FormulaC11H16BrNO
  • Average mass258.155 Da
  • Monoisotopic mass257.041504 Da
  • ChemSpider ID1630821

More details:






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

1-Propanamine, 3-(4-bromophenoxy)-N,N-dimethyl- [ACD/Index Name]
3-(4-Bromophenoxy)-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
3-(4-Bromophénoxy)-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
3-(4-Bromophenoxy)-N,N-dimethylpropan-1-amine
3-(4-Bromphenoxy)-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
[3-(4-bromophenoxy)propyl]dimethylamine
168267-41-2 [RN]
1-Propanamine,3-(4-bromophenoxy)-N,N-dimethyl-
2-[3-(Dimethylamino)propoxy]bromobenzene
2474-07-9 [RN]
More...
  • Miscellaneous
    • Safety:

      20-23-26-36/37/39-45 Alfa Aesar H54295
      34 Alfa Aesar H54295
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar H54295

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

Density: 1.3±0.1 g/cm3
Boiling Point: 310.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 141.7±22.3 °C
Index of Refraction: 1.532
Molar Refractivity: 62.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.26
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 17.13
Polar Surface Area: 12 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 202.9±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00104  (Modified Grain method)
    Subcooled liquid VP: 0.0031 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):  441.1
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  380.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-007  atm-m3/mole
   Group Method:   1.25E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.009E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -5.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4410
   Biowin2 (Non-Linear Model)     :   0.0903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1798  (months      )
   Biowin4 (Primary Survey Model) :   3.1109  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4032
   Biowin6 (MITI Non-Linear Model):   0.2434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5236
 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):  0.413 Pa (0.0031 mm Hg)
  Log Koa (Koawin est  ): 8.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-006 
       Octanol/air (Koa) model:  7.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000262 
       Mackay model           :  0.00058 
       Octanol/air (Koa) model:  0.00607 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.4057 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.331 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000421 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1447
      Log Koc:  3.160 

 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 = 1.727 (BCF = 53.36)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      754.2  hours   (31.43 days)
    Half-Life from Model Lake :       8362  hours   (348.4 days)

 Removal In Wastewater Treatment:
    Total removal:               7.25  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0817          2.66         1000       
   Water     15.6            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.56            1.3e+004     0          
     Persistence Time: 1.53e+003 hr




                    

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