ChemSpider 2D Image | 2-(1,3-Benzodioxol-5-yl)-2-propanamine | C10H13NO2

2-(1,3-Benzodioxol-5-yl)-2-propanamine

  • Molecular FormulaC10H13NO2
  • Average mass179.216 Da
  • Monoisotopic mass179.094635 Da
  • ChemSpider ID19649962

More details:

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

1,3-Benzodioxole-5-methanamine, α,α-dimethyl- [ACD/Index Name]
2-(1,3-Benzodioxol-5-yl)-2-propanamin [German] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-2-propanamine [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-2-propanamine [French] [ACD/IUPAC Name]
2-(2H-1,3-benzodioxol-5-yl)propan-2-amine
3,4-(Methylenedioxy)-α-methylphenylethylamine
556053-68-0 [RN]
DL-α-Methyl-3,4-(methylenedioxy)phenylethylamine
1,3-Benzodioxole-5-methanamine, a,a-dimethyl-
2-(1,3-dioxaindan-5-yl)propan-2-amine
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 269.7±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 126.6±31.5 °C
Index of Refraction: 1.557
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): -1.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.16
Polar Surface Area: 44 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 154.5±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00262  (Modified Grain method)
    Subcooled liquid VP: 0.00708 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):  1.103e+004
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  871.76 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 :   1.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.601E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -7.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8959
   Biowin2 (Non-Linear Model)     :   0.9872
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4992  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7155
   Biowin6 (MITI Non-Linear Model):   0.6786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4697
 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):  0.944 Pa (0.00708 mm Hg)
  Log Koa (Koawin est  ): 9.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E-006 
       Octanol/air (Koa) model:  0.000481 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000115 
       Mackay model           :  0.000254 
       Octanol/air (Koa) model:  0.037 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5031 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.990 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    :  276.3
      Log Koc:  2.441 

 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 = 0.842 (BCF = 6.947)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.27E+005  hours   (2.613E+004 days)
    Half-Life from Model Lake : 6.841E+006  hours   (2.85E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.0114          3.98         1000       
   Water     23.4            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0904          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

Click to predict properties on the Chemicalize site


Advertisement