ChemSpider 2D Image | 2-(3-Carbazol-9-yl-2-hydroxy-propylamino)-2-methyl-propan-1-ol | C19H24N2O2

2-(3-Carbazol-9-yl-2-hydroxy-propylamino)-2-methyl-propan-1-ol

  • Molecular FormulaC19H24N2O2
  • Average mass312.406 Da
  • Monoisotopic mass312.183777 Da
  • ChemSpider ID2400086

More details:

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

2-(3-Carbazol-9-yl-2-hydroxy-propylamino)-2-methyl-propan-1-ol
2-{[3-(9H-Carbazol-9-yl)-2-hydroxypropyl]amino}-2-methyl-1-propanol [ACD/IUPAC Name]
2-{[3-(9H-Carbazol-9-yl)-2-hydroxypropyl]amino}-2-methyl-1-propanol [German] [ACD/IUPAC Name]
2-{[3-(9H-Carbazol-9-yl)-2-hydroxypropyl]amino}-2-méthyl-1-propanol [French] [ACD/IUPAC Name]
2-{[3-(9H-carbazol-9-yl)-2-hydroxypropyl]amino}-2-methylpropan-1-ol
9H-Carbazole-9-ethanol, α-[[(2-hydroxy-1,1-dimethylethyl)amino]methyl]- [ACD/Index Name]
1-(9H-carbazol-9-yl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-2-ol
1-(CARBAZOL-9-YL)-3-[(1-HYDROXY-2-METHYLPROPAN-2-YL)AMINO]PROPAN-2-OL
2-((3-(9H-carbazol-9-yl)-2-hydroxypropyl)amino)-2-methylpropan-1-ol
2-[(3-carbazol-9-yl-2-hydroxypropyl)amino]-2-methylpropan-1-ol
More...

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

BAS 03569632 [DBID]
IFLab1_005344 [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: 542.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 281.7±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 91.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.65
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 22.22
ACD/KOC (pH 7.4): 175.15
Polar Surface Area: 57 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 266.6±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-012  (Modified Grain method)
    Subcooled liquid VP: 5.72E-010 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):  51.29
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3756.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.877E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -12.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6809
   Biowin2 (Non-Linear Model)     :   0.1163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3862  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2852
   Biowin6 (MITI Non-Linear Model):   0.0465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1406
 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):  7.63E-008 Pa (5.72E-010 mm Hg)
  Log Koa (Koawin est  ): 14.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.3 
       Octanol/air (Koa) model:  244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.2761 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.732 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  196.2
      Log Koc:  2.293 

 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 = 0.638 (BCF = 4.34)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.108E+011  hours   (4.617E+009 days)
    Half-Life from Model Lake : 1.209E+012  hours   (5.036E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.000154        0.858        1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

Click to predict properties on the Chemicalize site


Advertisement