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

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

  • Molecular FormulaC11H16BrNO
  • Average mass258.155 Da
  • Monoisotopic mass257.041504 Da
  • ChemSpider ID1630722

More details:






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

1-Propanamine, 3-(3-bromophenoxy)-N,N-dimethyl- [ACD/Index Name]
3-(3-Bromophenoxy)-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
3-(3-Bromophénoxy)-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
3-(3-Bromphenoxy)-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
[3-(3-bromophenoxy)propyl]dimethylamine
1-((2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)sulfonyl)pyrrolidine
1704067-50-4 [RN]
3-(3-bromophenoxy)-N,N-dimethylpropan-1-amine
3-(3-Bromophenoxy)-N,N-dimethylpropylamine
912569-57-4 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 304.2±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.5±3.0 kJ/mol
    Flash Point: 137.8±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: 2.95
    ACD/LogD (pH 5.5): 0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.24
    ACD/LogD (pH 7.4): 1.29
    ACD/BCF (pH 7.4): 1.98
    ACD/KOC (pH 7.4): 16.33
    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 = 103.7792 E-12 cm3/molecule-sec
          Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.237 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       0.0762          2.47         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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