ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-yl)ethanamine | C9H11NO2

1-(1,3-Benzodioxol-5-yl)ethanamine

  • Molecular FormulaC9H11NO2
  • Average mass165.189 Da
  • Monoisotopic mass165.078979 Da
  • ChemSpider ID114677

More details:

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

1-(1,3-Benzodioxol-5-yl)ethanamin [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)ethanamine [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)éthanamine [French] [ACD/IUPAC Name]
1-(3,4-Methylenedioxyphenyl)ethylamine
1,3-Benzodioxole-5-methanamine, α-methyl- [ACD/Index Name]
[121734-64-3] [RN]
1-(1,3-Benzodioxol-5-yl)ethylamine
1-(1,3-dioxaindan-5-yl)ethan-1-amine
1-(2H-1,3-benzodioxol-5-yl)ethan-1-amine
1-(2H-1,3-BENZODIOXOL-5-YL)ETHANAMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02656661 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 260.9±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 120.6±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): -1.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.44
Polar Surface Area: 44 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 137.9±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00497  (Modified Grain method)
    Subcooled liquid VP: 0.0119 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):  3.138e+004
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1884.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.442E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -7.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0866
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8069  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6795
   Biowin6 (MITI Non-Linear Model):   0.7303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9166
 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):  1.59 Pa (0.0119 mm Hg)
  Log Koa (Koawin est  ): 8.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-006 
       Octanol/air (Koa) model:  0.000225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-005 
       Mackay model           :  0.000151 
       Octanol/air (Koa) model:  0.0177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.5277 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  191.2
      Log Koc:  2.282 

 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 = 0.493 (BCF = 3.109)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.971E+005  hours   (3.321E+004 days)
    Half-Life from Model Lake : 8.696E+006  hours   (3.623E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0101          3            1000       
   Water     32.3            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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