ChemSpider 2D Image | N-(2-Bromobenzyl)-2-chloro-N-ethylethanamine | C11H15BrClN

N-(2-Bromobenzyl)-2-chloro-N-ethylethanamine

  • Molecular FormulaC11H15BrClN
  • Average mass276.600 Da
  • Monoisotopic mass275.007629 Da
  • ChemSpider ID3060

More details:






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

Benzenemethanamine, 2-bromo-N-(2-chloroethyl)-N-ethyl- [ACD/Index Name]
N-(2-Brombenzyl)-2-chlor-N-ethylethanamin [German] [ACD/IUPAC Name]
N-(2-Bromobenzyl)-2-chloro-N-ethylethanamine [ACD/IUPAC Name]
N-(2-Bromobenzyl)-2-chloro-N-éthyléthanamine [French] [ACD/IUPAC Name]
(2-bromobenzyl)-(2-chloroethyl)-ethyl-amine
2-Bromo-N-(2-chloroethyl)-N-ethylbenzenemethanamine
40616-75-9 [RN]
62078-98-2 [RN]
az-DSP 4
DSP 4
More...

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

Lopac-C-8417 [DBID]
NCGC00015276-01 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 276.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 121.1±21.8 °C
Index of Refraction: 1.551
Molar Refractivity: 66.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 15.10
ACD/KOC (pH 5.5): 88.21
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 369.77
ACD/KOC (pH 7.4): 2159.37
Polar Surface Area: 3 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 206.6±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000228  (Modified Grain method)
    Subcooled liquid VP: 0.000877 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):  84.13
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.864E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -4.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1889
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0239  (months      )
   Biowin4 (Primary Survey Model) :   2.9065  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0981
   Biowin6 (MITI Non-Linear Model):   0.0225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6441
 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):  0.117 Pa (0.000877 mm Hg)
  Log Koa (Koawin est  ): 8.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-005 
       Octanol/air (Koa) model:  6.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000926 
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  0.00486 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5987 E-12 cm3/molecule-sec
      Half-Life =     0.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.680 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7128
      Log Koc:  3.853 

 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 = 2.282 (BCF = 191.4)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1337  hours   (55.73 days)
    Half-Life from Model Lake : 1.473E+004  hours   (613.7 days)

 Removal In Wastewater Treatment:
    Total removal:              24.53  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.22  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.262           11.4         1000       
   Water     13.3            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  2.91            1.3e+004     0          
     Persistence Time: 1.7e+003 hr




                    

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