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


  • Molecular FormulaC14H21NO2
  • Average mass235.322 Da
  • Monoisotopic mass235.157227 Da
  • ChemSpider ID17334605

More details:

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

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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 331.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 139.4±8.7 °C
Index of Refraction: 1.522
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.40
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): 0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.10
Polar Surface Area: 30 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 225.2±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000438 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):  179.7
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.475 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]:  1.472E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -6.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2163
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8108  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9063  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5229
   Biowin6 (MITI Non-Linear Model):   0.4484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2766
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0584 Pa (0.000438 mm Hg)
  Log Koa (Koawin est  ): 10.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14E-005 
       Octanol/air (Koa) model:  0.00537 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00185 
       Mackay model           :  0.00409 
       Octanol/air (Koa) model:  0.301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.3298 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3147
      Log Koc:  3.498 

 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 = 2.193 (BCF = 155.8)
       log Kow used: 3.76 (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:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.0674          1.73         1000       
   Water     19.2            360          1000       
   Soil      79.3            720          1000       
   Sediment  1.46            3.24e+003    0          
     Persistence Time: 623 hr


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