ChemSpider 2D Image | N-[1-(1,3-Benzodioxol-5-yl)-2-propanyl]-2-butanamine | C14H21NO2

N-[1-(1,3-Benzodioxol-5-yl)-2-propanyl]-2-butanamine

  • Molecular FormulaC14H21NO2
  • Average mass235.322 Da
  • Monoisotopic mass235.157227 Da
  • ChemSpider ID2343683

More details:

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

1,3-Benzodioxole-5-ethanamine, α-methyl-N-(1-methylpropyl)- [ACD/Index Name]
N-[1-(1,3-Benzodioxol-5-yl)-2-propanyl]-2-butanamin [German] [ACD/IUPAC Name]
N-[1-(1,3-Benzodioxol-5-yl)-2-propanyl]-2-butanamine [ACD/IUPAC Name]
N-[1-(1,3-Benzodioxol-5-yl)-2-propanyl]-2-butanamine [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 326.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 137.4±8.7 °C
Index of Refraction: 1.521
Molar Refractivity: 68.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.86
Polar Surface Area: 30 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 225.5±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000159  (Modified Grain method)
    Subcooled liquid VP: 0.000671 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):  207.6
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.583 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.372E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -6.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1078
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6372  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3738
   Biowin6 (MITI Non-Linear Model):   0.2411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2969
 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):  0.0895 Pa (0.000671 mm Hg)
  Log Koa (Koawin est  ): 10.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-005 
       Octanol/air (Koa) model:  0.00447 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00121 
       Mackay model           :  0.00268 
       Octanol/air (Koa) model:  0.263 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.5917 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2763
      Log Koc:  3.441 

 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 = 2.136 (BCF = 136.7)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.395E+005  hours   (5811 days)
    Half-Life from Model Lake : 1.522E+006  hours   (6.34E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.0283          1.62         1000       
   Water     13.9            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  1.54            8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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