ChemSpider 2D Image | Dibenzofurane, 2-amino-6,7,8,9-tetrahydro- | C12H13NO

Dibenzofurane, 2-amino-6,7,8,9-tetrahydro-

  • Molecular FormulaC12H13NO
  • Average mass187.238 Da
  • Monoisotopic mass187.099716 Da
  • ChemSpider ID2073673

More details:

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

2-Dibenzofuranamine, 6,7,8,9-tetrahydro- [ACD/Index Name]
38084-44-5 [RN]
6,7,8,9-Tetrahydrodibenzo[b,d]furan-2-amin [German] [ACD/IUPAC Name]
6,7,8,9-Tetrahydrodibenzo[b,d]furan-2-amine [ACD/IUPAC Name]
6,7,8,9-Tétrahydrodibenzo[b,d]furan-2-amine [French] [ACD/IUPAC Name]
Dibenzofurane, 2-amino-6,7,8,9-tetrahydro-
[38084-44-5] [RN]
1,2,3,4-tetrahydrobenzo[d]benzo[2,1-b]furan-8-ylamine
2,3-tetramethylene-5-aminobenzofuran
28957-72-4 [RN]
More...

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

AO-080/42479859 [DBID]
BAS 10152631 [DBID]
MFCD03767365 [DBID]
ZERO/006055 [DBID]
ZINC04272161 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 355.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 169.0±26.5 °C
Index of Refraction: 1.660
Molar Refractivity: 57.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 115.56
ACD/KOC (pH 5.5): 1028.34
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 121.26
ACD/KOC (pH 7.4): 1079.12
Polar Surface Area: 39 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 155.5±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00035 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):  43.93
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.230E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -5.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5340
   Biowin2 (Non-Linear Model)     :   0.4006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5007  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0499
   Biowin6 (MITI Non-Linear Model):   0.0287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2116
 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):  0.0467 Pa (0.00035 mm Hg)
  Log Koa (Koawin est  ): 8.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E-005 
       Octanol/air (Koa) model:  0.000133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00232 
       Mackay model           :  0.00512 
       Octanol/air (Koa) model:  0.0105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.1237 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00372 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.829E+004
      Log Koc:  4.262 

 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 = 2.061 (BCF = 115.2)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4553  hours   (189.7 days)
    Half-Life from Model Lake : 4.979E+004  hours   (2074 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0536          1.25         1000       
   Water     17.7            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.59            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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