Found 22 results

Search term: MF = 'C_{20}H_{19}Br_{2}NO_{2}'
ChemSpider 2D Image | 2-{[(1R,4R,6S,7R)-2-Benzyl-7-bromo-2-azabicyclo[2.2.1]hept-6-yl]oxy}-5-bromobenzaldehyde | C20H19Br2NO2

2-{[(1R,4R,6S,7R)-2-Benzyl-7-bromo-2-azabicyclo[2.2.1]hept-6-yl]oxy}-5-bromobenzaldehyde

  • Molecular FormulaC20H19Br2NO2
  • Average mass465.178 Da
  • Monoisotopic mass462.978241 Da
  • ChemSpider ID10062277

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-{[(1R,4R,6S,7R)-2-Benzyl-7-brom-2-azabicyclo[2.2.1]hept-6-yl]oxy}-5-brombenzaldehyd [German] [ACD/IUPAC Name]
2-{[(1R,4R,6S,7R)-2-Benzyl-7-bromo-2-azabicyclo[2.2.1]hept-6-yl]oxy}-5-bromobenzaldehyde [ACD/IUPAC Name]
2-{[(1R,4R,6S,7R)-2-Benzyl-7-bromo-2-azabicyclo[2.2.1]hept-6-yl]oxy}-5-bromobenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 5-bromo-2-[[(1R,4R,6S,7R)-7-bromo-2-(phenylmethyl)-2-azabicyclo[2.2.1]hept-6-yl]oxy]- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 532.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.1±30.1 °C
Index of Refraction: 1.670
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 335.97
ACD/KOC (pH 5.5): 1430.78
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1547.60
ACD/KOC (pH 7.4): 6590.65
Polar Surface Area: 30 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 286.3±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.97E-010  (Modified Grain method)
    Subcooled liquid VP: 6.52E-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):  0.6014
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27473 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.112E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -10.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7089
   Biowin2 (Non-Linear Model)     :   0.3289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7955  (months      )
   Biowin4 (Primary Survey Model) :   3.0491  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2128
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2139
 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):  8.69E-006 Pa (6.52E-008 mm Hg)
  Log Koa (Koawin est  ): 15.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.345 
       Octanol/air (Koa) model:  746 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.7103 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.4E+004
      Log Koc:  4.869 

 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 = 3.182 (BCF = 1522)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.432E+009  hours   (5.966E+007 days)
    Half-Life from Model Lake : 1.562E+010  hours   (6.508E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       6.59e-005       4.53         1000       
   Water     6               1.44e+003    1000       
   Soil      74              2.88e+003    1000       
   Sediment  20              1.3e+004     0          
     Persistence Time: 3.55e+003 hr

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