ChemSpider 2D Image | 1,3-Dihydro-2-benzofuran-5-amine | C8H9NO

1,3-Dihydro-2-benzofuran-5-amine

  • Molecular FormulaC8H9NO
  • Average mass135.163 Da
  • Monoisotopic mass135.068420 Da
  • ChemSpider ID11641906

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

1,3-Dihydro-2-benzofuran-5-amin [German] [ACD/IUPAC Name]
1,3-Dihydro-2-benzofuran-5-amine [ACD/IUPAC Name]
1,3-Dihydro-2-benzofuran-5-amine [French] [ACD/IUPAC Name]
5-Isobenzofuranamine, 1,3-dihydro- [ACD/Index Name]
61964-08-7 [RN]
(1,3-dihydro-5-isobenzofuranyl)amine
[61964-08-7] [RN]
1,3-Dihydro-2-benzofuran-5-amine, 5-Amino-1,3-dihydro-2-benzofuran
1,3-Dihydro-2-benzofuran-5-amine; 5-Amino-1,3-dihydro-2-benzofuran
1,3-dihydro-2-benzofuran-5-amine|1,3-dihydro-2-benzofuran-5-ylamine|5-isobenzofuranamine, 1,3-dihydro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD05864561 [DBID]
CCRIS 4693 [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: 295.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.6±3.0 kJ/mol
    Flash Point: 156.8±20.6 °C
    Index of Refraction: 1.627
    Molar Refractivity: 39.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.56
    ACD/LogD (pH 5.5): 0.98
    ACD/BCF (pH 5.5): 3.13
    ACD/KOC (pH 5.5): 74.86
    ACD/LogD (pH 7.4): 1.06
    ACD/BCF (pH 7.4): 3.73
    ACD/KOC (pH 7.4): 89.31
    Polar Surface Area: 35 Å2
    Polarizability: 15.7±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 111.8±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0115  (Modified Grain method)
    Subcooled liquid VP: 0.021 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):  1.813e+004
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-009  atm-m3/mole
   Group Method:   1.54E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -6.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1021
   Biowin2 (Non-Linear Model)     :   0.0141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7568  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0671
   Biowin6 (MITI Non-Linear Model):   0.0692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0001
 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):  2.8 Pa (0.021 mm Hg)
  Log Koa (Koawin est  ): 7.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-006 
       Octanol/air (Koa) model:  4.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.87E-005 
       Mackay model           :  8.57E-005 
       Octanol/air (Koa) model:  0.000336 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.2927 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.67
      Log Koc:  1.166 

 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: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  4.42E+006  hours   (1.842E+005 days)
    Half-Life from Model Lake : 4.822E+007  hours   (2.009E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00343         1.24         1000       
   Water     36.2            360          1000       
   Soil      63.7            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 591 hr

    Click to predict properties on the Chemicalize site


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