ChemSpider 2D Image | 1-(7-Bromo-5-methoxy-2,3-dihydro-1-benzofuran-4-yl)-2-propanamine | C12H16BrNO2

1-(7-Bromo-5-methoxy-2,3-dihydro-1-benzofuran-4-yl)-2-propanamine

  • Molecular FormulaC12H16BrNO2
  • Average mass286.165 Da
  • Monoisotopic mass285.036438 Da
  • ChemSpider ID9066709

More details:

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

1-(7-Brom-5-methoxy-2,3-dihydro-1-benzofuran-4-yl)-2-propanamin [German] [ACD/IUPAC Name]
1-(7-Bromo-5-methoxy-2,3-dihydro-1-benzofuran-4-yl)-2-propanamine [ACD/IUPAC Name]
1-(7-Bromo-5-méthoxy-2,3-dihydro-1-benzofuran-4-yl)-2-propanamine [French] [ACD/IUPAC Name]
1-(7-bromo-5-methoxy-2,3-dihydro-1-benzofuran-4-yl)propan-2-amine
4-Benzofuranethanamine, 7-bromo-2,3-dihydro-5-methoxy-α-methyl- [ACD/Index Name]
130933-08-3 [RN]
2-(7-Bromo-5-methoxy-2,3-dihydro-benzofuran-4-yl)-1-methyl-ethylamine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 363.7±42.0 °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: 173.7±27.9 °C
Index of Refraction: 1.579
Molar Refractivity: 67.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.47
Polar Surface Area: 44 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 203.1±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000197 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):  256.2
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.175E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -7.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0280
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1893  (months      )
   Biowin4 (Primary Survey Model) :   3.3418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3180
   Biowin6 (MITI Non-Linear Model):   0.1387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5854
 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):  0.0263 Pa (0.000197 mm Hg)
  Log Koa (Koawin est  ): 10.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  0.0143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00411 
       Mackay model           :  0.00905 
       Octanol/air (Koa) model:  0.533 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.3632 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.469 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00658 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1863
      Log Koc:  3.270 

 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 = 1.796 (BCF = 62.58)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.355E+006  hours   (5.645E+004 days)
    Half-Life from Model Lake : 1.478E+007  hours   (6.159E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.00347         2.94         1000       
   Water     10              1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.449           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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