ChemSpider 2D Image | Bromo-DragonFLY | C13H12BrNO2

Bromo-DragonFLY

  • Molecular FormulaC13H12BrNO2
  • Average mass294.144 Da
  • Monoisotopic mass293.005127 Da
  • ChemSpider ID8719838
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-1-(8-Bromfuro[2,3-f][1]benzofuran-4-yl)-2-propanamin [German] [ACD/IUPAC Name]
(2R)-1-(8-Bromofuro[2,3-f][1]benzofuran-4-yl)-2-propanamine [ACD/IUPAC Name]
(2R)-1-(8-Bromofuro[2,3-f][1]benzofuran-4-yl)-2-propanamine [French] [ACD/IUPAC Name]
502759-67-3 [RN]
ABDF
Benzo[1,2-b:4,5-b']difuran-4-ethanamine, 8-bromo-α-methyl-, (αR)- [ACD/Index Name]
Bromo-benzodifuranyl-isopropylamine
Bromo-DragonFLY [Wiki]
GC9M7R36OI
Bromobenzodifuranylisopropylamine
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 390.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 189.8±26.5 °C
Index of Refraction: 1.669
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.22
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 2.98
ACD/KOC (pH 7.4): 26.15
Polar Surface Area: 52 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 192.8±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-006  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  6.76
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.999 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -6.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7057
   Biowin2 (Non-Linear Model)     :   0.2388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3627  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2446  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0360
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2644
 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):  0.00393 Pa (2.95E-005 mm Hg)
  Log Koa (Koawin est  ): 10.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000763 
       Octanol/air (Koa) model:  0.00809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0268 
       Mackay model           :  0.0575 
       Octanol/air (Koa) model:  0.393 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.0702 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.072E+004
      Log Koc:  4.850 

 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 = 2.177 (BCF = 150.4)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.461E+005  hours   (1.025E+004 days)
    Half-Life from Model Lake : 2.685E+006  hours   (1.119E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.0254          3.47         1000       
   Water     12.4            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  1.58            8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

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