ChemSpider 2D Image | (1R)-1-(4-Bromophenyl)ethanamine | C8H10BrN

(1R)-1-(4-Bromophenyl)ethanamine

  • Molecular FormulaC8H10BrN
  • Average mass200.076 Da
  • Monoisotopic mass198.999649 Da
  • ChemSpider ID745438

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1R)-1-(4-Bromophenyl)ethanamine [ACD/IUPAC Name]
(1R)-1-(4-Bromophényl)éthanamine [French] [ACD/IUPAC Name]
(1R)-1-(4-Bromphenyl)ethanamin [German] [ACD/IUPAC Name]
(R)-(+)-1-(4-Bromophenyl)ethylamine
(R)-(+)-4-Bromo-α-methylbenzylamine
256-245-0 [EINECS]
45791-36-4 [RN]
benzenemethanamine, 4-bromo-a-methyl-, (aR)-
Benzenemethanamine, 4-bromo-α-methyl-, (R)-
Benzenemethanamine, 4-bromo-α-methyl-, (αR)- [ACD/Index Name]
More...

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

MFCD00066025 [DBID]
18069_FLUKA [DBID]
CCRIS 4693 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 258.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 110.4±20.4 °C
Index of Refraction: 1.572
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.92
Polar Surface Area: 26 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 142.9±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0271  (Modified Grain method)
    Subcooled liquid VP: 0.0396 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):  4157
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4750.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.716E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -4.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6958
   Biowin2 (Non-Linear Model)     :   0.4012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6455  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3405
   Biowin6 (MITI Non-Linear Model):   0.2192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5852
 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):  5.28 Pa (0.0396 mm Hg)
  Log Koa (Koawin est  ): 7.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68E-007 
       Octanol/air (Koa) model:  4.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.05E-005 
       Mackay model           :  4.55E-005 
       Octanol/air (Koa) model:  0.000356 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6863 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.155 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.3E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  994.3
      Log Koc:  2.998 

 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 = 1.130 (BCF = 13.5)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2565  hours   (106.9 days)
    Half-Life from Model Lake :  2.81E+004  hours   (1171 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.285           6.31         1000       
   Water     24.1            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  0.16            8.1e+003     0          
     Persistence Time: 944 hr

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