ChemSpider 2D Image | p-Bromomethamphetamine | C10H14BrN

p-Bromomethamphetamine

  • Molecular FormulaC10H14BrN
  • Average mass228.129 Da
  • Monoisotopic mass227.030960 Da
  • ChemSpider ID96526

More details:

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

1-(4-Bromophenyl)-N-methyl-2-propanamine [ACD/IUPAC Name]
1-(4-Bromophényl)-N-méthyl-2-propanamine [French] [ACD/IUPAC Name]
1-(4-bromophenyl)-n-methylpropan-2-amine
1-(4-Bromphenyl)-N-methyl-2-propanamin [German] [ACD/IUPAC Name]
4302-85-6 [RN]
Benzeneethanamine, 4-bromo-N,α-dimethyl- [ACD/Index Name]
p-Bromomethamphetamine
[1-(4-bromophenyl)propan-2-yl](methyl)amine
4-bromomethamphetamine
827-50-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2717969 [DBID]
V-111 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 275.2±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.4±3.0 kJ/mol
    Flash Point: 120.3±20.4 °C
    Index of Refraction: 1.536
    Molar Refractivity: 56.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): -0.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.61
    Polar Surface Area: 12 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 35.0±3.0 dyne/cm
    Molar Volume: 180.6±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00738  (Modified Grain method)
    Subcooled liquid VP: 0.0133 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):  698.8
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1110.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.43E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.170E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -4.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7371
   Biowin2 (Non-Linear Model)     :   0.4448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1608
   Biowin6 (MITI Non-Linear Model):   0.0726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1849
 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):  1.77 Pa (0.0133 mm Hg)
  Log Koa (Koawin est  ): 7.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-006 
       Octanol/air (Koa) model:  8.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.11E-005 
       Mackay model           :  0.000135 
       Octanol/air (Koa) model:  0.000656 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.2680 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2608
      Log Koc:  3.416 

 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 = 1.696 (BCF = 49.63)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.43E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      939.3  hours   (39.14 days)
    Half-Life from Model Lake : 1.037E+004  hours   (432.2 days)

 Removal In Wastewater Treatment:
    Total removal:               6.79  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.129           2.88         1000       
   Water     19.1            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.558           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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