ChemSpider 2D Image | 8-BROMO-2,3,6,7-TETRAHYDROBENZO(1,2-B:4,5-B')DIFURAN-4-ETHANAMINE | C12H14BrNO2

8-BROMO-2,3,6,7-TETRAHYDROBENZO(1,2-B:4,5-B')DIFURAN-4-ETHANAMINE

  • Molecular FormulaC12H14BrNO2
  • Average mass284.149 Da
  • Monoisotopic mass283.020782 Da
  • ChemSpider ID8441352

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

178557-21-6 [RN]
2-(8-Brom-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethanamin [German] [ACD/IUPAC Name]
2-(8-bromo-2,3,6,7-tetrahydrobenzo[1,2-b:4,5-b']difuran-4-yl)ethanamine
2-(8-Bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethanamine [ACD/IUPAC Name]
2-(8-Bromo-2,3,6,7-tétrahydrofuro[2,3-f][1]benzofuran-4-yl)éthanamine [French] [ACD/IUPAC Name]
2C-B-Fly
733720-95-1 [RN]
8-BROMO-2,3,6,7-TETRAHYDROBENZO(1,2-B:4,5-B')DIFURAN-4-ETHANAMINE
Benzo[1,2-b:4,5-b']difuran-4-ethanamine, 8-bromo-2,3,6,7-tetrahydro- [ACD/Index Name]
2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f]benzofuran-8-yl)ethanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Z1T18Z40OT [DBID]
UNII:Z1T18Z40OT [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 418.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 206.9±28.7 °C
    Index of Refraction: 1.636
    Molar Refractivity: 65.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): -0.85
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.56
    Polar Surface Area: 44 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 182.4±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000194 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):  1.028e+004
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3014.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.971E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -8.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6038
   Biowin2 (Non-Linear Model)     :   0.2576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1661  (months      )
   Biowin4 (Primary Survey Model) :   3.1879  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1823
   Biowin6 (MITI Non-Linear Model):   0.0604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3547
 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):  0.0259 Pa (0.000194 mm Hg)
  Log Koa (Koawin est  ): 9.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000116 
       Octanol/air (Koa) model:  0.000667 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00417 
       Mackay model           :  0.00919 
       Octanol/air (Koa) model:  0.0506 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.9872 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00668 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  474.6
      Log Koc:  2.676 

 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 = 0.356 (BCF = 2.27)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.686E+006  hours   (1.952E+005 days)
    Half-Life from Model Lake : 5.112E+007  hours   (2.13E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00202         5.58         1000       
   Water     37.4            1.44e+003    1000       
   Soil      62.5            2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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