ChemSpider 2D Image | N-(5-Bromo-2-methoxybenzyl)-2-methyl-1-propanamine | C12H18BrNO

N-(5-Bromo-2-methoxybenzyl)-2-methyl-1-propanamine

  • Molecular FormulaC12H18BrNO
  • Average mass272.181 Da
  • Monoisotopic mass271.057159 Da
  • ChemSpider ID836226

More details:

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

Benzenemethanamine, 5-bromo-2-methoxy-N-(2-methylpropyl)- [ACD/Index Name]
N-(5-Brom-2-methoxybenzyl)-2-methyl-1-propanamin [German] [ACD/IUPAC Name]
N-(5-Bromo-2-methoxybenzyl)-2-methyl-1-propanamine [ACD/IUPAC Name]
N-(5-Bromo-2-méthoxybenzyl)-2-méthyl-1-propanamine [French] [ACD/IUPAC Name]
(5-Bromo-2-methoxy-benzyl)-isobutyl-amine
[(5-bromo-2-methoxyphenyl)methyl](2-methylpropyl)amine
861409-73-6 [RN]
AC1LIYIS
AGN-PC-0JYNLF
AKOS001482124
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 315.6±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.7±3.0 kJ/mol
    Flash Point: 144.6±23.7 °C
    Index of Refraction: 1.524
    Molar Refractivity: 67.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 0.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.80
    ACD/LogD (pH 7.4): 1.61
    ACD/BCF (pH 7.4): 3.50
    ACD/KOC (pH 7.4): 24.92
    Polar Surface Area: 21 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 34.4±3.0 dyne/cm
    Molar Volume: 221.2±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000295  (Modified Grain method)
    Subcooled liquid VP: 0.00113 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):  83.5
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  181.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.265E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -5.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7934
   Biowin2 (Non-Linear Model)     :   0.6951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4280  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4219  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2666
   Biowin6 (MITI Non-Linear Model):   0.1027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5192
 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):  0.151 Pa (0.00113 mm Hg)
  Log Koa (Koawin est  ): 9.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-005 
       Octanol/air (Koa) model:  0.000659 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000719 
       Mackay model           :  0.00159 
       Octanol/air (Koa) model:  0.0501 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.4296 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.374 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3336
      Log Koc:  3.523 

 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 = 2.308 (BCF = 203)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.305E+004  hours   (544 days)
    Half-Life from Model Lake : 1.426E+005  hours   (5940 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.0954          2.75         1000       
   Water     16.2            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  3.09            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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