ChemSpider 2D Image | 1-(6-Methoxy-2,3,4,9-tetrahydro-1H-carbazol-4-yl)-N,N-dimethylmethanamine | C16H22N2O

1-(6-Methoxy-2,3,4,9-tetrahydro-1H-carbazol-4-yl)-N,N-dimethylmethanamine

  • Molecular FormulaC16H22N2O
  • Average mass258.359 Da
  • Monoisotopic mass258.173218 Da
  • ChemSpider ID8834247

More details:

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

1-(6-Methoxy-2,3,4,9-tetrahydro-1H-carbazol-4-yl)-N,N-dimethylmethanamin [German] [ACD/IUPAC Name]
1-(6-Methoxy-2,3,4,9-tetrahydro-1H-carbazol-4-yl)-N,N-dimethylmethanamine [ACD/IUPAC Name]
1-(6-Méthoxy-2,3,4,9-tétrahydro-1H-carbazol-4-yl)-N,N-diméthylméthanamine [French] [ACD/IUPAC Name]
1H-Carbazole-4-methanamine, 2,3,4,9-tetrahydro-6-methoxy-N,N-dimethyl- [ACD/Index Name]
(6-Methoxy-2,3,4,9-tetrahydro-1H-carbazol-4-ylmethyl)-dimethyl-amine
(6-Methoxy-2,3,4,9-tetrahydro-1H-carbazol-4-ylmethyl)-dimethyl-amine (C2H2O4)
CHEMBL7228

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

Density: 1.1±0.1 g/cm3
Boiling Point: 411.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 202.6±27.3 °C
Index of Refraction: 1.596
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.25
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 1.91
ACD/KOC (pH 7.4): 15.60
Polar Surface Area: 28 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 234.0±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-006  (Modified Grain method)
    Subcooled liquid VP: 7.78E-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):  1.64e+004
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2514e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.391E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -7.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2258
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3892  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2205  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0343
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0726
 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):  0.0104 Pa (7.78E-005 mm Hg)
  Log Koa (Koawin est  ): 8.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000289 
       Octanol/air (Koa) model:  5.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0226 
       Octanol/air (Koa) model:  0.0041 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 357.7904 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.524 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    38.272499 E-17 cm3/molecule-sec
      Half-Life =     0.030 Days (at 7E11 mol/cm3)
      Half-Life =     43.118 Min
   Fraction sorbed to airborne particulates (phi): 0.0165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1543
      Log Koc:  3.188 

 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 = 0.310 (BCF = 2.043)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.954E+005  hours   (1.648E+004 days)
    Half-Life from Model Lake : 4.314E+006  hours   (1.797E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0137          0.359        1000       
   Water     40.4            900          1000       
   Soil      59.5            1.8e+003     1000       
   Sediment  0.0933          8.1e+003     0          
     Persistence Time: 827 hr

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