ChemSpider 2D Image | 4-(2-AMINOPROPYL)BENZOFURAN | C11H13NO

4-(2-AMINOPROPYL)BENZOFURAN

  • Molecular FormulaC11H13NO
  • Average mass175.227 Da
  • Monoisotopic mass175.099716 Da
  • ChemSpider ID8306061

More details:






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

1-(1-Benzofuran-4-yl)-2-propanamin [German] [ACD/IUPAC Name]
1-(1-Benzofuran-4-yl)-2-propanamine [ACD/IUPAC Name]
1-(1-Benzofuran-4-yl)-2-propanamine [French] [ACD/IUPAC Name]
286834-83-1 [RN]
4-(2-AMINOPROPYL)BENZOFURAN
4-Benzofuranethanamine, α-methyl- [ACD/Index Name]
1-(1-benzofurane-4-yl)propan-2-amine [ACD/IUPAC Name]
4- (2-amineopropyl) benzofurane [ACD/IUPAC Name]
4-APB [ACD/IUPAC Name]
MFCD20721607

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

BXL47QK09N [DBID]
UNII:BXL47QK09N [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 277.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 121.4±20.4 °C
Index of Refraction: 1.592
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.01
Polar Surface Area: 39 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 159.7±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00132  (Modified Grain method)
    Subcooled liquid VP: 0.00374 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):  6409
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1377.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.749E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -5.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8726
   Biowin2 (Non-Linear Model)     :   0.9009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7615  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1592
   Biowin6 (MITI Non-Linear Model):   0.0815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1690
 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):  0.499 Pa (0.00374 mm Hg)
  Log Koa (Koawin est  ): 7.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E-006 
       Octanol/air (Koa) model:  1.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000217 
       Mackay model           :  0.000481 
       Octanol/air (Koa) model:  0.000911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.1926 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6817
      Log Koc:  3.834 

 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 = 1.072 (BCF = 11.8)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7383  hours   (307.6 days)
    Half-Life from Model Lake : 8.065E+004  hours   (3360 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.185           1.87         1000       
   Water     28.1            360          1000       
   Soil      71.6            720          1000       
   Sediment  0.145           3.24e+003    0          
     Persistence Time: 452 hr




                    

Click to predict properties on the Chemicalize site






Advertisement