ChemSpider 2D Image | N-[(1R,2R)-2-Aminocyclohexyl]-4-bromobenzamide | C13H17BrN2O

N-[(1R,2R)-2-Aminocyclohexyl]-4-bromobenzamide

  • Molecular FormulaC13H17BrN2O
  • Average mass297.191 Da
  • Monoisotopic mass296.052429 Da
  • ChemSpider ID112088

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Benzamide, N-[(1R,2R)-2-aminocyclohexyl]-4-bromo- [ACD/Index Name]
N-[(1R,2R)-2-Aminocyclohexyl]-4-brombenzamid [German] [ACD/IUPAC Name]
N-[(1R,2R)-2-Aminocyclohexyl]-4-bromobenzamide [ACD/IUPAC Name]
N-[(1R,2R)-2-Aminocyclohexyl]-4-bromobenzamide [French] [ACD/IUPAC Name]
96817-69-5 [RN]
Benzamide, N-(2-aminocyclohexyl)-4-bromo-, trans-,
N-Didemethylbromadoline

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

Density: 1.4±0.1 g/cm3
Boiling Point: 442.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.7±27.3 °C
Index of Refraction: 1.607
Molar Refractivity: 72.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 55 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 209.0±5.0 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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-008  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  49.88
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.559E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -10.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8597
   Biowin2 (Non-Linear Model)     :   0.7134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3766  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2913
   Biowin6 (MITI Non-Linear Model):   0.0583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3374
 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):  0.00024 Pa (1.8E-006 mm Hg)
  Log Koa (Koawin est  ): 13.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.311 
       Mackay model           :  0.5 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.6005 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  132.1
      Log Koc:  2.121 

 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 = 1.471 (BCF = 29.56)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.788E+009  hours   (1.162E+008 days)
    Half-Life from Model Lake : 3.042E+010  hours   (1.267E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       4.53e-006       3.54         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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