ChemSpider 2D Image | (1S,2R)-N-(5-Bromo-2-methoxybenzyl)-2-methylcyclohexanaminium | C15H23BrNO

(1S,2R)-N-(5-Bromo-2-methoxybenzyl)-2-methylcyclohexanaminium

  • Molecular FormulaC15H23BrNO
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5309444

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,2R)-N-(5-Brom-2-methoxybenzyl)-2-methylcyclohexanaminium [German] [ACD/IUPAC Name]
(1S,2R)-N-(5-Bromo-2-methoxybenzyl)-2-methylcyclohexanaminium [ACD/IUPAC Name]
(1S,2R)-N-(5-Bromo-2-méthoxybenzyl)-2-méthylcyclohexanaminium [French] [ACD/IUPAC Name]
Benzenemethanaminium, 5-bromo-2-methoxy-N-[(1S,2R)-2-methylcyclohexyl]- [ACD/Index Name]

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

ZINC00183664 [DBID]

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

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-005  (Modified Grain method)
    Subcooled liquid VP: 8.91E-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):  3.893
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.214E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -5.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7743
   Biowin2 (Non-Linear Model)     :   0.5634
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2521
   Biowin6 (MITI Non-Linear Model):   0.0480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3375
 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):  0.0119 Pa (8.91E-005 mm Hg)
  Log Koa (Koawin est  ): 10.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000253 
       Octanol/air (Koa) model:  0.0122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00904 
       Mackay model           :  0.0198 
       Octanol/air (Koa) model:  0.493 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.0750 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4587
      Log Koc:  3.662 

 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 = 3.299 (BCF = 1990)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.354E+004  hours   (564.3 days)
    Half-Life from Model Lake : 1.479E+005  hours   (6162 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.0569          2.21         1000       
   Water     9.63            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  33.1            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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