ChemSpider 2D Image | MFCD09929630 | C9H12BrN

MFCD09929630

  • Molecular FormulaC9H12BrN
  • Average mass214.102 Da
  • Monoisotopic mass213.015305 Da
  • ChemSpider ID10763853

More details:

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

1-(2-Bromophenyl)-2-propanamine [ACD/IUPAC Name]
1-(2-Bromophényl)-2-propanamine [French] [ACD/IUPAC Name]
1-(2-bromophenyl)propan-2-amine
1-(2-Bromphenyl)-2-propanamin [German] [ACD/IUPAC Name]
Benzeneethanamine, 2-bromo-α-methyl- [ACD/Index Name]
MFCD09929630
1-(2-BROMOPHENYL)-ISOPROPYLAMINE
1335571-65-7 [RN]
1336026-03-9 [RN]
2-(ortho-bromophenyl)-1-methylethylamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 267.7±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.6±3.0 kJ/mol
    Flash Point: 115.7±20.4 °C
    Index of Refraction: 1.563
    Molar Refractivity: 51.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): -0.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.58
    Polar Surface Area: 26 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 40.3±3.0 dyne/cm
    Molar Volume: 159.0±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00878  (Modified Grain method)
    Subcooled liquid VP: 0.0161 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):  2074
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1476.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.193E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -4.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7438
   Biowin2 (Non-Linear Model)     :   0.4944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5396  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2022
   Biowin6 (MITI Non-Linear Model):   0.1032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2644
 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):  2.15 Pa (0.0161 mm Hg)
  Log Koa (Koawin est  ): 7.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-006 
       Octanol/air (Koa) model:  6.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-005 
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  0.0005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.0032 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.11E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1834
      Log Koc:  3.263 

 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 = 1.337 (BCF = 21.72)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1998  hours   (83.27 days)
    Half-Life from Model Lake : 2.192E+004  hours   (913.5 days)

 Removal In Wastewater Treatment:
    Total removal:               3.63  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.245           5.58         1000       
   Water     21.4            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.233           8.1e+003     0          
     Persistence Time: 991 hr

    Click to predict properties on the Chemicalize site


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