ChemSpider 2D Image | N-(6-Butyl-6,7-dihydro-5H-indeno[5,6-d][1,3]dioxol-5-yl)-N,N',N'-trimethyl-1,2-ethanediamine | C19H30N2O2

N-(6-Butyl-6,7-dihydro-5H-indeno[5,6-d][1,3]dioxol-5-yl)-N,N',N'-trimethyl-1,2-ethanediamine

  • Molecular FormulaC19H30N2O2
  • Average mass318.454 Da
  • Monoisotopic mass318.230713 Da
  • ChemSpider ID115240

More details:






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

1,2-Ethanediamine, N-(6-butyl-6,7-dihydro-5H-indeno(5,6-d)-1,3-dioxol-5-yl)-N,N',N'-trimethyl-
1,2-Ethanediamine, N1-(6-butyl-6,7-dihydro-5H-indeno[5,6-d]-1,3-dioxol-5-yl)-N1,N2,N2-trimethyl- [ACD/Index Name]
N-(6-Butyl-6,7-dihydro-5H-indeno[5,6-d][1,3]dioxol-5-yl)-N,N',N'-trimethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-(6-Butyl-6,7-dihydro-5H-indeno[5,6-d][1,3]dioxol-5-yl)-N,N',N'-trimethyl-1,2-ethanediamine [ACD/IUPAC Name]
N-(6-Butyl-6,7-dihydro-5H-indéno[5,6-d][1,3]dioxol-5-yl)-N,N',N'-triméthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
124673-07-0 [RN]
2-(n-Butyl)-1-(N-methyl-N-(2-(N',N'-dimethylamino)ethyl)amino)-5,6-methylenedioxyindane
6-BUTYL-N-[2-(DIMETHYLAMINO)ETHYL]-N-METHYL-2H,5H,6H,7H-INDENO[5,6-D][1,3]DIOXOL-5-AMINE
MDI-D
N'-(6-Butyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)-N,N,N'-trimethylethane-1,2-diamine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 406.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 111.7±25.9 °C
Index of Refraction: 1.561
Molar Refractivity: 94.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.16
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 1.88
ACD/KOC (pH 7.4): 14.45
Polar Surface Area: 25 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 44.3±5.0 dyne/cm
Molar Volume: 290.5±5.0 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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-007  (Modified Grain method)
    Subcooled liquid VP: 1.21E-005 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):  22.91
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.207E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -9.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6123
   Biowin2 (Non-Linear Model)     :   0.7227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0931  (months      )
   Biowin4 (Primary Survey Model) :   3.1671  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2174
   Biowin6 (MITI Non-Linear Model):   0.0478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8238
 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):  0.00161 Pa (1.21E-005 mm Hg)
  Log Koa (Koawin est  ): 13.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00186 
       Octanol/air (Koa) model:  23.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0629 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.3620 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.106E+004
      Log Koc:  4.492 

 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 = 2.572 (BCF = 373)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.306E+008  hours   (9.61E+006 days)
    Half-Life from Model Lake : 2.516E+009  hours   (1.048E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       2.23e-005       1.09         1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.47            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

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