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Search term: MF = 'C_{14}H_{14}BrN'
ChemSpider 2D Image | Benzyl-(3-bromobenzyl)amine | C14H14BrN

Benzyl-(3-bromobenzyl)amine

  • Molecular FormulaC14H14BrN
  • Average mass276.172 Da
  • Monoisotopic mass275.030945 Da
  • ChemSpider ID2037379

More details:

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

70251-03-5 [RN]
Benzenemethanamine, 3-bromo-N-(phenylmethyl)- [ACD/Index Name]
Benzyl-(3-bromobenzyl)amine
N-Benzyl-1-(3-bromophenyl)methanamine [ACD/IUPAC Name]
N-Benzyl-1-(3-bromophényl)méthanamine [French] [ACD/IUPAC Name]
N-Benzyl-1-(3-bromphenyl)methanamin [German] [ACD/IUPAC Name]
[(3-bromophenyl)methyl]benzylamine
'70251-03-5 [EINECS]
benzyl (3-bromobenzyl)amine
BENZYL[(3-BROMOPHENYL)METHYL]AMINE
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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: 358.3±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 170.5±22.3 °C
    Index of Refraction: 1.605
    Molar Refractivity: 71.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 2.20
    ACD/KOC (pH 5.5): 10.84
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 102.53
    ACD/KOC (pH 7.4): 505.02
    Polar Surface Area: 12 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 208.0±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000162 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):  50.7
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.706E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -5.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7876
   Biowin2 (Non-Linear Model)     :   0.5789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4993  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0531
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3580
 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):  0.0216 Pa (0.000162 mm Hg)
  Log Koa (Koawin est  ): 9.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000139 
       Octanol/air (Koa) model:  0.00187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00499 
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  0.13 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.2675 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00799 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.512E+004
      Log Koc:  4.546 

 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 = 2.482 (BCF = 303.7)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.252E+004  hours   (938.5 days)
    Half-Life from Model Lake : 2.459E+005  hours   (1.024E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.086           2.91         1000       
   Water     15              900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  4.81            8.1e+003     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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