ChemSpider 2D Image | Convolutindole A | C14H17Br3N2O2

Convolutindole A

  • Molecular FormulaC14H17Br3N2O2
  • Average mass485.009 Da
  • Monoisotopic mass481.884003 Da
  • ChemSpider ID4481610

More details:






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

1H-Indole-3-ethanamine, 2,4,6-tribromo-1,7-dimethoxy-N,N-dimethyl- [ACD/Index Name]
2,4,6-tribromo-1,7-dimethoxy-N,N-dimethyltryptamine
Convolutindole A [Wiki]
N,N-Dimethyl-2-(2,4,6-tribrom-1,7-dimethoxy-1H-indol-3-yl)ethanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-(2,4,6-tribromo-1,7-dimethoxy-1H-indol-3-yl)ethanamine [ACD/IUPAC Name]
N,N-Diméthyl-2-(2,4,6-tribromo-1,7-diméthoxy-1H-indol-3-yl)éthanamine [French] [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 490.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.3±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 94.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 4.00
ACD/KOC (pH 5.5): 14.61
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 137.49
ACD/KOC (pH 7.4): 502.20
Polar Surface Area: 27 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 269.8±7.0 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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-008  (Modified Grain method)
    Subcooled liquid VP: 6.47E-007 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):  0.7603
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1669
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3316  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4080  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1165
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5703
 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):  8.63E-005 Pa (6.47E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0348 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.557 
       Mackay model           :  0.736 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.4481 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.646 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.6E+004
      Log Koc:  4.881 

 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 = 2.977 (BCF = 947.9)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.173E+005  hours   (4886 days)
    Half-Life from Model Lake : 1.279E+006  hours   (5.331E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.0111          1.76         1000       
   Water     4.53            4.32e+003    1000       
   Soil      82.1            8.64e+003    1000       
   Sediment  13.4            3.89e+004    0          
     Persistence Time: 5.95e+003 hr




                    

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