ChemSpider 2D Image | Brasofensine | C16H20Cl2N2O

Brasofensine

  • Molecular FormulaC16H20Cl2N2O
  • Average mass327.249 Da
  • Monoisotopic mass326.095276 Da
  • ChemSpider ID7888898
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,2R,3S,5S)-3-(3,4-Dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbaldehyde (E)-(O-Methyloxime)
(E)-1-[(1R,2R,3S,5S)-3-(3,4-Dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-yl]-N-methoxymethanimine [ACD/IUPAC Name]
(E)-1-[(1R,2R,3S,5S)-3-(3,4-Dichlorophényl)-8-méthyl-8-azabicyclo[3.2.1]oct-2-yl]-N-méthoxyméthanimine [French] [ACD/IUPAC Name]
(E)-1-[(1R,2R,3S,5S)-3-(3,4-Dichlorphenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-yl]-N-methoxymethanimin [German] [ACD/IUPAC Name]
171655-91-7 [RN]
1YP2S94RVH
3b-(3,4-Dichlorophenyl)-1aH,5aH-tropane-2a-carboxaldehyde (E)-(O-Methyloxime)
7530
8-Azabicyclo[3.2.1]octane-2-carboxaldehyde, 3-(3,4-dichlorophenyl)-8-methyl-, O-methyloxime, (1R,2R,3S,5S)- [ACD/Index Name]
brasofensina [Spanish] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 413.7±55.0 °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: 204.0±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 85.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.38
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 1.51
ACD/KOC (pH 7.4): 9.10
Polar Surface Area: 25 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 243.5±7.0 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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-006  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  5.681
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.304E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -5.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0763
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7331  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6884  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2724
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9777
 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):  0.00308 Pa (2.31E-005 mm Hg)
  Log Koa (Koawin est  ): 9.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000974 
       Octanol/air (Koa) model:  0.000953 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.034 
       Mackay model           :  0.0723 
       Octanol/air (Koa) model:  0.0708 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.3310 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0531 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.249E+005
      Log Koc:  5.628 

 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 = 2.162 (BCF = 145.2)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.2E+004  hours   (1333 days)
    Half-Life from Model Lake : 3.492E+005  hours   (1.455E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.0264          4.64         1000       
   Water     5.84            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  1.17            3.89e+004    0          
     Persistence Time: 5.41e+003 hr




                    

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