ChemSpider 2D Image | 4-(2-Aminoethyl)-2-bromophenol | C8H10BrNO

4-(2-Aminoethyl)-2-bromophenol

  • Molecular FormulaC8H10BrNO
  • Average mass216.075 Da
  • Monoisotopic mass214.994568 Da
  • ChemSpider ID4481382

More details:

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

4-(2-Aminoethyl)-2-bromophenol [ACD/IUPAC Name]
4-(2-Aminoéthyl)-2-bromophénol [French] [ACD/IUPAC Name]
4-(2-Aminoethyl)-2-bromphenol [German] [ACD/IUPAC Name]
Phenol, 4-(2-aminoethyl)-2-bromo- [ACD/Index Name]
98489-01-1 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 299.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 134.7±23.2 °C
Index of Refraction: 1.613
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): -1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.03
Polar Surface Area: 46 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 140.5±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000126  (Modified Grain method)
    Subcooled liquid VP: 0.000622 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):  4.499e+004
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87017 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-011  atm-m3/mole
   Group Method:   9.30E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.963E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -8.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8586
   Biowin2 (Non-Linear Model)     :   0.7023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5916  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3520
   Biowin6 (MITI Non-Linear Model):   0.2074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7120
 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):  0.0829 Pa (0.000622 mm Hg)
  Log Koa (Koawin est  ): 10.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E-005 
       Octanol/air (Koa) model:  0.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0013 
       Mackay model           :  0.00289 
       Octanol/air (Koa) model:  0.445 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.6104 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0021 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1921
      Log Koc:  3.284 

 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 = 0.646 (BCF = 4.422)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.254E+007  hours   (3.856E+006 days)
    Half-Life from Model Lake :  1.01E+009  hours   (4.206E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       9.79e-005       5.76         1000       
   Water     27.9            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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