ChemSpider 2D Image | 1-Carbazol-9-yl-3-(2-methoxy-ethylamino)-propan-2-ol | C18H22N2O2

1-Carbazol-9-yl-3-(2-methoxy-ethylamino)-propan-2-ol

  • Molecular FormulaC18H22N2O2
  • Average mass298.379 Da
  • Monoisotopic mass298.168121 Da
  • ChemSpider ID2400087

More details:

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

1-(9H-Carbazol-9-yl)-3-[(2-methoxyethyl)amino]-2-propanol [ACD/IUPAC Name]
1-(9H-Carbazol-9-yl)-3-[(2-methoxyethyl)amino]-2-propanol [German] [ACD/IUPAC Name]
1-(9H-Carbazol-9-yl)-3-[(2-méthoxyéthyl)amino]-2-propanol [French] [ACD/IUPAC Name]
1-(9H-Carbazol-9-yl)-3-[(2-methoxyethyl)amino]propan-2-ol
1-(CARBAZOL-9-YL)-3-[(2-METHOXYETHYL)AMINO]PROPAN-2-OL
1-Carbazol-9-yl-3-(2-methoxy-ethylamino)-propan-2-ol
436088-68-5 [RN]
9H-Carbazole-9-ethanol, α-[[(2-methoxyethyl)amino]methyl]- [ACD/Index Name]
[436088-68-5] [RN]
1-(9H-Carbazol-9-yl)-3-((2-methoxyethyl)amino)propan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03569633 [DBID]
EU-0012731 [DBID]
MFCD03042386 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 505.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 259.3±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 86.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.31
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 37.19
ACD/KOC (pH 7.4): 260.11
Polar Surface Area: 46 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 255.2±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-010  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  193.2
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9356.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.600E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -13.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3654
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1486
   Biowin6 (MITI Non-Linear Model):   0.0237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0909
 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):  1.91E-006 Pa (1.43E-008 mm Hg)
  Log Koa (Koawin est  ): 15.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57 
       Octanol/air (Koa) model:  353 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 333.0197 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.125 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  273.8
      Log Koc:  2.437 

 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 = 0.192 (BCF = 1.557)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.949E+011  hours   (2.479E+010 days)
    Half-Life from Model Lake :  6.49E+012  hours   (2.704E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       1.24e-006       0.771        1000       
   Water     23              900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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