ChemSpider 2D Image | Methylenedioxyphenethylamine | C9H11NO2

Methylenedioxyphenethylamine

  • Molecular FormulaC9H11NO2
  • Average mass165.189 Da
  • Monoisotopic mass165.078979 Da
  • ChemSpider ID66508

More details:






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

1,3-Benzodioxole-5-ethanamine [ACD/Index Name]
1484-85-1 [RN]
2-(1,3-Benzodioxol-5-yl)ethanamin [German] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)ethanamine [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)éthanamine [French] [ACD/IUPAC Name]
216-060-8 [EINECS]
3,4-methylenedioxyphenethylamine
5-19-08-00407 [Beilstein]
Homopiperonylamine
Methylenedioxyphenethylamine [Wiki]
More...

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

BRN 0383838 [DBID]
NSC28335 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 274.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 129.8±26.0 °C
Index of Refraction: 1.578
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): -1.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 44 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 137.1±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00283  (Modified Grain method)
    BP  (exp database):  166 @ 20 mm Hg deg C
    Subcooled liquid VP: 0.00709 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):  4.208e+004
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1124.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.44E-010  atm-m3/mole
   Group Method:   2.39E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.462E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -7.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1412
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6675  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6825
   Biowin6 (MITI Non-Linear Model):   0.7349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8673
 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):  0.945 Pa (0.00709 mm Hg)
  Log Koa (Koawin est  ): 8.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E-006 
       Octanol/air (Koa) model:  0.00016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000115 
       Mackay model           :  0.000254 
       Octanol/air (Koa) model:  0.0126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.2417 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  223.5
      Log Koc:  2.349 

 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 = 0.378 (BCF = 2.387)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      316.2  hours   (13.17 days)
    Half-Life from Model Lake :       3557  hours   (148.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.259           3.16         1000       
   Water     43.7            900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 632 hr




                    

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