ChemSpider 2D Image | 5-Bromo-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-methoxy-4-(methylamino)benzamide | C17H27BrN4O2

5-Bromo-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-methoxy-4-(methylamino)benzamide

  • Molecular FormulaC17H27BrN4O2
  • Average mass399.326 Da
  • Monoisotopic mass398.131744 Da
  • ChemSpider ID9168209
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

5-Brom-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-methoxy-4-(methylamino)benzamid [German] [ACD/IUPAC Name]
5-Bromo-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-methoxy-4-(methylamino)benzamide [ACD/IUPAC Name]
5-Bromo-N-[(6R)-1-éthyl-4-méthyl-1,4-diazépan-6-yl]-2-méthoxy-4-(méthylamino)benzamide [French] [ACD/IUPAC Name]
Benzamide, 5-bromo-N-[(6R)-1-ethylhexahydro-4-methyl-1H-1,4-diazepin-6-yl]-2-methoxy-4-(methylamino)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 490.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.4±28.7 °C
Index of Refraction: 1.594
Molar Refractivity: 100.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.22
Polar Surface Area: 57 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 295.4±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-010  (Modified Grain method)
    Subcooled liquid VP: 1.7E-008 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):  160.4
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3226e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.077E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -18.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1449
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4238  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7163  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1558
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9051
 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):  2.27E-006 Pa (1.7E-008 mm Hg)
  Log Koa (Koawin est  ): 19.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  8.39E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.4016 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.522 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1295
      Log Koc:  3.112 

 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 = 0.459 (BCF = 2.875)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.177E+016  hours   (2.157E+015 days)
    Half-Life from Model Lake : 5.648E+017  hours   (2.353E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.12e-011       0.784        1000       
   Water     37.3            4.32e+003    1000       
   Soil      62.6            8.64e+003    1000       
   Sediment  0.0976          3.89e+004    0          
     Persistence Time: 2.07e+003 hr




                    

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