ChemSpider 2D Image | 5-Methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-aminium | C10H14NO2

5-Methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-aminium

  • Molecular FormulaC10H14NO2
  • Average mass180.223 Da
  • Monoisotopic mass180.101898 Da
  • ChemSpider ID11973612

  • Charge - Charge

More details:

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

5-Methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-aminium [ACD/IUPAC Name]
5-Methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-aminium [German] [ACD/IUPAC Name]
5-Méthoxy-2-méthyl-2,3-dihydro-1-benzofuran-6-aminium [French] [ACD/IUPAC Name]
6-Benzofuranamine, 2,3-dihydro-5-methoxy-2-methyl-, conjugate acid [ACD/Index Name]

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

Density:
Boiling Point: 302.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 149.3±35.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.68
ACD/KOC (pH 5.5): 171.40
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.75
ACD/KOC (pH 7.4): 190.40
Polar Surface Area: 46 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000608  (Modified Grain method)
    Subcooled liquid VP: 0.0021 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):  911.1
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  691.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-009  atm-m3/mole
   Group Method:   4.35E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.574E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -6.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7470
   Biowin2 (Non-Linear Model)     :   0.9742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5665  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3857
   Biowin6 (MITI Non-Linear Model):   0.2307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4820
 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):  0.28 Pa (0.0021 mm Hg)
  Log Koa (Koawin est  ): 8.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  0.000172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000387 
       Mackay model           :  0.000856 
       Octanol/air (Koa) model:  0.0136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.0479 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000622 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.17
      Log Koc:  1.858 

 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 = 0.910 (BCF = 8.12)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1803  hours   (75.13 days)
    Half-Life from Model Lake : 1.978E+004  hours   (824.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.073           1.22         1000       
   Water     29.4            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 823 hr

Click to predict properties on the Chemicalize site


Advertisement