ChemSpider 2D Image | CHEMBRDG-BB 5534745 | C11H16BrNO

CHEMBRDG-BB 5534745

  • Molecular FormulaC11H16BrNO
  • Average mass258.155 Da
  • Monoisotopic mass257.041504 Da
  • ChemSpider ID2126694

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

(4-Bromo-benzyl)-(2-methoxy-1-methyl-ethyl)-amine
355816-64-7 [RN]
Benzenemethanamine, 4-bromo-N-(2-methoxy-1-methylethyl)- [ACD/Index Name]
CHEMBRDG-BB 5534745
N-(4-Brombenzyl)-1-methoxy-2-propanamin [German] [ACD/IUPAC Name]
N-(4-Bromobenzyl)-1-methoxy-2-propanamine [ACD/IUPAC Name]
N-(4-Bromobenzyl)-1-méthoxy-2-propanamine [French] [ACD/IUPAC Name]
N-(4-bromobenzyl)-1-methoxypropan-2-amine
(4-bromobenzyl)(2-methoxy-1-methylethyl)amine
[(4-bromophenyl)methyl](1-methoxypropan-2-yl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01125389 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 299.8±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.0±3.0 kJ/mol
    Flash Point: 135.1±21.8 °C
    Index of Refraction: 1.528
    Molar Refractivity: 62.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.56
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 6.07
    ACD/KOC (pH 7.4): 53.93
    Polar Surface Area: 21 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 36.1±3.0 dyne/cm
    Molar Volume: 203.5±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) =  2.57
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  295.72  (Adapted Stein & Brown method)
        Melting Pt (deg C):  72.41  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000873  (Modified Grain method)
        Subcooled liquid VP: 0.00245 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):  1390
           log Kow used: 2.57 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6867.6 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.10E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.133E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.57  (KowWin est)
      Log Kaw used:  -6.347  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.917
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3208
       Biowin2 (Non-Linear Model)     :   0.0094
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5084  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3553  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1224
       Biowin6 (MITI Non-Linear Model):   0.0434
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0681
     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):  0.327 Pa (0.00245 mm Hg)
      Log Koa (Koawin est  ): 8.917
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.18E-006 
           Octanol/air (Koa) model:  0.000203 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000332 
           Mackay model           :  0.000734 
           Octanol/air (Koa) model:  0.016 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 144.3333 E-12 cm3/molecule-sec
          Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.889 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000533 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  482.7
          Log Koc:  2.684 
    
     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 = 1.278 (BCF = 18.95)
           log Kow used: 2.57 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.552E+004  hours   (3563 days)
        Half-Life from Model Lake : 9.331E+005  hours   (3.888E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.31  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.21  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       0.0441          1.78         1000       
       Water     18.9            900          1000       
       Soil      80.8            1.8e+003     1000       
       Sediment  0.177           8.1e+003     0          
         Persistence Time: 1.21e+003 hr
    
    
    
    
                        

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