ChemSpider 2D Image | N-(Cyclopropylmethyl)-2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)-N-methylethanamine | C16H20N2O2

N-(Cyclopropylmethyl)-2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)-N-methylethanamine

  • Molecular FormulaC16H20N2O2
  • Average mass272.342 Da
  • Monoisotopic mass272.152466 Da
  • ChemSpider ID10524334

More details:

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

5H-1,3-Dioxolo[4,5-f]indole-7-ethanamine, N-(cyclopropylmethyl)-N-methyl- [ACD/Index Name]
N-(Cyclopropylmethyl)-2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)-N-methylethanamin [German] [ACD/IUPAC Name]
N-(Cyclopropylmethyl)-2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)-N-methylethanamine [ACD/IUPAC Name]
N-(Cyclopropylméthyl)-2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)-N-méthyléthanamine [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 443.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 221.7±25.4 °C
Index of Refraction: 1.655
Molar Refractivity: 79.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.47
Polar Surface Area: 37 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 215.4±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-007  (Modified Grain method)
    Subcooled liquid VP: 4.7E-006 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):  278.4
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-013  atm-m3/mole
   Group Method:   5.23E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.536E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -10.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7311
   Biowin2 (Non-Linear Model)     :   0.8800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1514  (months      )
   Biowin4 (Primary Survey Model) :   3.2525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3474
   Biowin6 (MITI Non-Linear Model):   0.1374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6390
 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):  0.000627 Pa (4.7E-006 mm Hg)
  Log Koa (Koawin est  ): 13.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00479 
       Octanol/air (Koa) model:  15.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.147 
       Mackay model           :  0.277 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.0982 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.365 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.485E+004
      Log Koc:  4.172 

 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 = 1.835 (BCF = 68.43)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.847E+005  hours   (7698 days)
    Half-Life from Model Lake : 2.016E+006  hours   (8.398E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.0143          0.879        1000       
   Water     12.6            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.638           1.3e+004     0          
     Persistence Time: 1.96e+003 hr

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