ChemSpider 2D Image | 2-(2,3,6,7-Tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethanamine | C12H15NO2

2-(2,3,6,7-Tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethanamine

  • Molecular FormulaC12H15NO2
  • Average mass205.253 Da
  • Monoisotopic mass205.110275 Da
  • ChemSpider ID8973590

More details:






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

2-(2,3,6,7-tetrahydrobenzo[1,2-b:4,5-b']difuran-4-yl)ethanamine
2-(2,3,6,7-Tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethanamin [German] [ACD/IUPAC Name]
2-(2,3,6,7-Tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethanamine [ACD/IUPAC Name]
2-(2,3,6,7-Tétrahydrofuro[2,3-f][1]benzofuran-4-yl)éthanamine [French] [ACD/IUPAC Name]
Benzo[1,2-b:4,5-b']difuran-4-ethanamine, 2,3,6,7-tetrahydro- [ACD/Index Name]
2-(2,3,6,7-Tetrahydro-benzo[1,2-b;4,5-b']difuran-4-yl)-ethylamine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 363.8±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 191.0±32.1 °C
Index of Refraction: 1.611
Molar Refractivity: 57.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): -1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 44 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 166.2±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000115  (Modified Grain method)
    Subcooled liquid VP: 0.000724 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):  1.498e+005
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0998e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.073E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -5.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1089
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7527  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3217
   Biowin6 (MITI Non-Linear Model):   0.1125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0027
 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):  0.0965 Pa (0.000724 mm Hg)
  Log Koa (Koawin est  ): 6.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E-005 
       Octanol/air (Koa) model:  4.58E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00112 
       Mackay model           :  0.00248 
       Octanol/air (Koa) model:  3.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 416.9909 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.468 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   176.799988 E-17 cm3/molecule-sec
      Half-Life =     0.006 Days (at 7E11 mol/cm3)
      Half-Life =      9.334 Min
   Fraction sorbed to airborne particulates (phi): 0.0018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.68
      Log Koc:  1.687 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.933E+004  hours   (805.4 days)
    Half-Life from Model Lake :  2.11E+005  hours   (8791 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0175          0.124        1000       
   Water     46.2            360          1000       
   Soil      53.7            720          1000       
   Sediment  0.0872          3.24e+003    0          
     Persistence Time: 351 hr




                    

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