ChemSpider 2D Image | 2-(4-Bromophenyl)-N,N-dimethylethanamine | C10H14BrN

2-(4-Bromophenyl)-N,N-dimethylethanamine

  • Molecular FormulaC10H14BrN
  • Average mass228.129 Da
  • Monoisotopic mass227.030960 Da
  • ChemSpider ID8927126

More details:

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

2-(4-Bromophenyl)-N,N-dimethylethanamine [ACD/IUPAC Name]
2-(4-Bromophényl)-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
2-(4-Bromphenyl)-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
Benzeneethanamine, 4-bromo-N,N-dimethyl- [ACD/Index Name]
[15221-61-1] [RN]
[2-(4-bromophenyl)ethyl]dimethylamine
118-23-0 [RN]
15221-61-1 [RN]
1704065-09-7 [RN]
4-bromo-N,N-dimethylBenzeneethanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 266.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 115.2±22.6 °C
Index of Refraction: 1.545
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.09
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 1.73
ACD/KOC (pH 7.4): 15.09
Polar Surface Area: 3 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 178.7±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0104  (Modified Grain method)
    Subcooled liquid VP: 0.0173 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):  1049
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  733.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-006  atm-m3/mole
   Group Method:   1.34E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.976E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -4.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3780
   Biowin2 (Non-Linear Model)     :   0.0278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2294  (months      )
   Biowin4 (Primary Survey Model) :   3.0086  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1428
   Biowin6 (MITI Non-Linear Model):   0.0709
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8754
 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):  2.31 Pa (0.0173 mm Hg)
  Log Koa (Koawin est  ): 7.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E-006 
       Octanol/air (Koa) model:  3.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.7E-005 
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  0.000244 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.8579 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.55E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1870
      Log Koc:  3.272 

 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 = 1.537 (BCF = 34.42)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      661.5  hours   (27.56 days)
    Half-Life from Model Lake :       7343  hours   (305.9 days)

 Removal In Wastewater Treatment:
    Total removal:               5.00  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.101           3.14         1000       
   Water     17              1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.337           1.3e+004     0          
     Persistence Time: 1.46e+003 hr

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