ChemSpider 2D Image | N-(2-Amino-3,5-dibromobenzyl)-N-methylcyclohexanaminium | C14H21Br2N2

N-(2-Amino-3,5-dibromobenzyl)-N-methylcyclohexanaminium

  • Molecular FormulaC14H21Br2N2
  • Average mass377.137 Da
  • Monoisotopic mass375.006592 Da
  • ChemSpider ID2961463

  • Charge - Charge

More details:

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

Benzenemethanamine, 2-amino-3,5-dibromo-N-cyclohexyl-N-methyl-, conjugate monoacid [ACD/Index Name]
N-(2-Amino-3,5-dibrombenzyl)-N-methylcyclohexanaminium [German] [ACD/IUPAC Name]
N-(2-Amino-3,5-dibromobenzyl)-N-methylcyclohexanaminium [ACD/IUPAC Name]
N-(2-Amino-3,5-dibromobenzyl)-N-méthylcyclohexanaminium [French] [ACD/IUPAC Name]
bromhexine(1+)

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

ZINC00608220 [DBID]
  • Miscellaneous

    • Chemical Class:

      An ammonium ion resulting from the protonation of the tertiary amino group of bromhexine. It is the major species at pH 7.3. ChEBI CHEBI:77040

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

Density:
Boiling Point: 413.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 204.1±27.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 1.67
ACD/KOC (pH 5.5): 8.41
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 70.73
ACD/KOC (pH 7.4): 355.28
Polar Surface Area: 30 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-008  (Modified Grain method)
    MP  (exp database):  238 deg C
    Subcooled liquid VP: 8.43E-006 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):  2.981
       log Kow used: 4.88 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4000 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.54 mg/L
    Wat Sol (Exper. database match) =  4000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.006E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -7.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0912
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7062  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6017  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2436
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3550
 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):  0.00112 Pa (8.43E-006 mm Hg)
  Log Koa (Koawin est  ): 12.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00267 
       Octanol/air (Koa) model:  1.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0879 
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.4576 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2166
      Log Koc:  3.336 

 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 = 3.057 (BCF = 1140)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.772E+006  hours   (1.572E+005 days)
    Half-Life from Model Lake : 4.115E+007  hours   (1.715E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.000925        2.26         1000       
   Water     3.18            4.32e+003    1000       
   Soil      85              8.64e+003    1000       
   Sediment  11.8            3.89e+004    0          
     Persistence Time: 8.89e+003 hr

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