ChemSpider 2D Image | 3-BROMO-N-METHYLBENZYLAMINE | C8H10BrN

3-BROMO-N-METHYLBENZYLAMINE

  • Molecular FormulaC8H10BrN
  • Average mass200.076 Da
  • Monoisotopic mass198.999649 Da
  • ChemSpider ID402743

More details:

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

(3-Bromophenyl)-N-methylmethanamine
1-(3-Bromophenyl)-N-methylmethanamine [ACD/IUPAC Name]
1-(3-Bromophényl)-N-méthylméthanamine [French] [ACD/IUPAC Name]
1-(3-Bromphenyl)-N-methylmethanamin [German] [ACD/IUPAC Name]
3-BROMO-N-METHYLBENZYLAMINE
67344-77-8 [RN]
Benzenemethanamine, 3-bromo-N-methyl- [ACD/Index Name]
m-Bromo-N-methylbenzylamine
MFCD04507522 [MDL number]
N-(3-bromobenzyl)-N-methylamine
More...

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

631159_ALDRICH [DBID]
AIDS011089 [DBID]
AIDS-011089 [DBID]
CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 236.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 96.7±20.4 °C
Index of Refraction: 1.553
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.14
Polar Surface Area: 12 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 147.3±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0327  (Modified Grain method)
    Subcooled liquid VP: 0.0466 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):  3780
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6891.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.277E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -4.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6958
   Biowin2 (Non-Linear Model)     :   0.4012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6455  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2946
   Biowin6 (MITI Non-Linear Model):   0.1601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5447
 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):  6.21 Pa (0.0466 mm Hg)
  Log Koa (Koawin est  ): 7.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83E-007 
       Octanol/air (Koa) model:  3.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-005 
       Mackay model           :  3.86E-005 
       Octanol/air (Koa) model:  0.000242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.0010 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.689 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.8E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  873
      Log Koc:  2.941 

 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 = 1.167 (BCF = 14.7)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1549  hours   (64.56 days)
    Half-Life from Model Lake : 1.702E+004  hours   (709.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.169           3.38         1000       
   Water     24              900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  0.174           8.1e+003     0          
     Persistence Time: 925 hr

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