ChemSpider 2D Image | 2-[(3-Bromobenzyl)(propyl)amino]ethanol | C12H18BrNO

2-[(3-Bromobenzyl)(propyl)amino]ethanol

  • Molecular FormulaC12H18BrNO
  • Average mass272.181 Da
  • Monoisotopic mass271.057159 Da
  • ChemSpider ID684029

More details:

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

2-[(3-Brombenzyl)(propyl)amino]ethanol [German] [ACD/IUPAC Name]
2-[(3-Bromobenzyl)(propyl)amino]ethanol [ACD/IUPAC Name]
2-[(3-Bromobenzyl)(propyl)amino]éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[[(3-bromophenyl)methyl]propylamino]- [ACD/Index Name]
2-([(3-BROMOPHENYL)METHYL](PROPYL)AMINO)ETHAN-1-OL
2-[(3-bromobenzyl)-propyl-amino]ethanol
2-{[(3-BROMOPHENYL)METHYL](PROPYL)AMINO}ETHAN-1-OL
2-{[(3-BROMOPHENYL)METHYL](PROPYL)AMINO}ETHANOL

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

MLS000061096 [DBID]
SMR000069608 [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: 344.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 162.4±22.3 °C
Index of Refraction: 1.556
Molar Refractivity: 67.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.97
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 21.12
ACD/KOC (pH 7.4): 202.10
Polar Surface Area: 23 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 209.2±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-006  (Modified Grain method)
    Subcooled liquid VP: 9.16E-006 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):  996.8
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4316.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.425E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -8.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4611
   Biowin2 (Non-Linear Model)     :   0.0256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3668  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1430  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3207
   Biowin6 (MITI Non-Linear Model):   0.1719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4707
 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):  0.00122 Pa (9.16E-006 mm Hg)
  Log Koa (Koawin est  ): 11.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00246 
       Octanol/air (Koa) model:  0.0262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0815 
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  0.677 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.5812 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.227 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  389.5
      Log Koc:  2.591 

 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 = 0.687 (BCF = 4.859)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.659E+006  hours   (4.025E+005 days)
    Half-Life from Model Lake : 1.054E+008  hours   (4.391E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.000876        2.46         1000       
   Water     14.9            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.159           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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