ChemSpider 2D Image | 6-Butyl-N,N-dimethyl-5H-indeno[5,6-d][1,3]dioxol-7-amine | C16H21NO2

6-Butyl-N,N-dimethyl-5H-indeno[5,6-d][1,3]dioxol-7-amine

  • Molecular FormulaC16H21NO2
  • Average mass259.343 Da
  • Monoisotopic mass259.157227 Da
  • ChemSpider ID113778

More details:

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

5H-Indeno(5,6-d)-1,3-dioxol-7-amine, 6-butyl-N,N-dimethyl-
5H-Indeno[5,6-d]-1,3-dioxol-7-amine, 6-butyl-N,N-dimethyl- [ACD/Index Name]
6-Butyl-N,N-dimethyl-5H-indeno[5,6-d][1,3]dioxol-7-amin [German] [ACD/IUPAC Name]
6-Butyl-N,N-dimethyl-5H-indeno[5,6-d][1,3]dioxol-7-amine [ACD/IUPAC Name]
6-Butyl-N,N-diméthyl-5H-indéno[5,6-d][1,3]dioxol-7-amine [French] [ACD/IUPAC Name]
(6-Butyl-7H-indeno[5,6-d][1,3]dioxol-5-yl)-dimethyl-amine
2-butyl-3-dimethylamino-5,6-methylene-dioxyindene
2-n-butyl-3-(dimethylamino)-5,6-methylenedioxyindene
66789-16-0 [RN]
6-BUTYL-N,N-DIMETHYL-2H,7H-INDENO[5,6-D][1,3]DIOXOL-5-AMINE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 392.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 142.2±16.5 °C
Index of Refraction: 1.582
Molar Refractivity: 75.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 246.06
ACD/KOC (pH 5.5): 1169.78
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1053.82
ACD/KOC (pH 7.4): 5009.84
Polar Surface Area: 22 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 227.2±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000109 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):  25.39
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0235 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.532E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -6.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8457
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3761
   Biowin6 (MITI Non-Linear Model):   0.1890
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7939
 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):  0.0145 Pa (0.000109 mm Hg)
  Log Koa (Koawin est  ): 11.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  0.0341 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0074 
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.732 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.6481 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.0118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7209
      Log Koc:  3.858 

 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 = 2.839 (BCF = 690.2)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.345E+005  hours   (5604 days)
    Half-Life from Model Lake : 1.467E+006  hours   (6.115E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.00827         0.254        1000       
   Water     13.9            900          1000       
   Soil      73.1            1.8e+003     1000       
   Sediment  13.1            8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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