ChemSpider 2D Image | N-Benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)ethyl]cyclopropanamine | C21H22N2O2

N-Benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)ethyl]cyclopropanamine

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID10524345

More details:

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

5H-1,3-Dioxolo[4,5-f]indole-7-ethanamine, N-cyclopropyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)ethyl]cyclopropanamin [German] [ACD/IUPAC Name]
N-Benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)ethyl]cyclopropanamine [ACD/IUPAC Name]
N-Benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)éthyl]cyclopropanamine [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: 524.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.2±26.8 °C
Index of Refraction: 1.688
Molar Refractivity: 98.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 2.31
ACD/KOC (pH 5.5): 15.92
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 106.66
ACD/KOC (pH 7.4): 735.55
Polar Surface Area: 37 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 62.3±5.0 dyne/cm
Molar Volume: 258.7±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-010  (Modified Grain method)
    Subcooled liquid VP: 7.49E-008 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):  11.04
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.763E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -11.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8297
   Biowin2 (Non-Linear Model)     :   0.9483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0363  (months      )
   Biowin4 (Primary Survey Model) :   3.1678  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0983
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8517
 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):  9.99E-006 Pa (7.49E-008 mm Hg)
  Log Koa (Koawin est  ): 16.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.3 
       Octanol/air (Koa) model:  4.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.1544 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.181 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.944E+004
      Log Koc:  4.842 

 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 = 2.772 (BCF = 591.7)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.283E+010  hours   (9.512E+008 days)
    Half-Life from Model Lake :  2.49E+011  hours   (1.038E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       3.51e-006       0.873        1000       
   Water     7.65            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  7.74            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

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