ChemSpider 2D Image | Embramine | C18H22BrNO

Embramine

  • Molecular FormulaC18H22BrNO
  • Average mass348.277 Da
  • Monoisotopic mass347.088470 Da
  • ChemSpider ID18032

More details:






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

[2-(1-p-Bromophenyl-1-phenylethoxy)ethyl]dimethylamine
1-(p-Bromophenyl)-1-phenyl-1-(2-dimethylaminoethoxy)ethane
1784
2-((p-Bromo-α-methyl-α-phenylbenzyl)oxy)-N,N-dimethylethylamine
2-[(p-Bromo-a-methyl-a-phenylbenzyl)oxy]-N,N-dimethylethylamine
2-[1-(4-Bromodiphenyl)ethoxy]-N,N-dimethylethylamine
2-[1-(4-Bromophenyl)-1-phenylethoxy]-N,N-dimethylethanamine [ACD/IUPAC Name]
2-[1-(4-Bromophényl)-1-phényléthoxy]-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
2-[1-(4-Bromphenyl)-1-phenylethoxy]-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
3565-72-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

52JN674S3P [DBID]
BRN 2335383 [DBID]
Y00UTO5H3Y [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2324 (estimated with error: 89) NIST Spectra mainlib_298715
    • Retention Index (Normal Alkane):

      2185 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 3565728; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 405.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 199.2±25.9 °C
Index of Refraction: 1.562
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 7.38
ACD/KOC (pH 5.5): 22.55
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 248.77
ACD/KOC (pH 7.4): 759.57
Polar Surface Area: 12 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 282.0±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-006  (Modified Grain method)
    Subcooled liquid VP: 2.18E-005 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):  10.24
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.073 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.100E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -7.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1371
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8399  (months      )
   Biowin4 (Primary Survey Model) :   2.7454  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0010
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6577
 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):  0.00291 Pa (2.18E-005 mm Hg)
  Log Koa (Koawin est  ): 11.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.0863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0359 
       Mackay model           :  0.0763 
       Octanol/air (Koa) model:  0.873 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.1834 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.144 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.064E+004
      Log Koc:  4.315 

 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 = 2.726 (BCF = 532.5)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.575E+005  hours   (2.323E+004 days)
    Half-Life from Model Lake : 6.082E+006  hours   (2.534E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.00785         2.29         1000       
   Water     8.35            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  7.34            1.3e+004     0          
     Persistence Time: 2.8e+003 hr




                    

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