ChemSpider 2D Image | 1-(2-Allylphenoxy)-3-(9H-carbazol-9-yl)-2-propanol | C24H23NO2

1-(2-Allylphenoxy)-3-(9H-carbazol-9-yl)-2-propanol

  • Molecular FormulaC24H23NO2
  • Average mass357.445 Da
  • Monoisotopic mass357.172882 Da
  • ChemSpider ID2189941

More details:






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

1-(2-Allylphenoxy)-3-(9H-carbazol-9-yl)-2-propanol [ACD/IUPAC Name]
1-(2-Allylphenoxy)-3-(9H-carbazol-9-yl)-2-propanol [German] [ACD/IUPAC Name]
1-(2-Allylphénoxy)-3-(9H-carbazol-9-yl)-2-propanol [French] [ACD/IUPAC Name]
1-(2-Allylphenoxy)-3-(9H-carbazol-9-yl)propan-2-ol
9H-Carbazole-9-ethanol, α-[[2-(2-propen-1-yl)phenoxy]methyl]- [ACD/Index Name]
1-(2-Allyl-phenoxy)-3-carbazol-9-yl-propan-2-ol
1-(9H-carbazol-9-yl)-3-[2-(prop-2-en-1-yl)phenoxy]propan-2-ol
1-(CARBAZOL-9-YL)-3-[2-(PROP-2-EN-1-YL)PHENOXY]PROPAN-2-OL
1-carbazol-9-yl-3-(2-prop-2-enylphenoxy)propan-2-ol
433234-58-3 [RN]
More...

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

ChemDiv3_002653 [DBID]
EU-0042561 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 569.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 298.5±30.1 °C
Index of Refraction: 1.600
Molar Refractivity: 109.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 14169.74
ACD/KOC (pH 5.5): 32593.62
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 14169.71
ACD/KOC (pH 7.4): 32593.55
Polar Surface Area: 34 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 318.4±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-012  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  0.003836
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026833 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.477E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -9.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7174
   Biowin2 (Non-Linear Model)     :   0.4141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1814  (months      )
   Biowin4 (Primary Survey Model) :   3.1821  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0299
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5294
 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):  2.64E-008 Pa (1.98E-010 mm Hg)
  Log Koa (Koawin est  ): 15.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  114 
       Octanol/air (Koa) model:  1.65E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.3384 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.154E+004
      Log Koc:  4.618 

 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 = 3.206 (BCF = 1607)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.653E+008  hours   (1.522E+007 days)
    Half-Life from Model Lake : 3.985E+009  hours   (1.661E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.00967         0.963        1000       
   Water     3.15            1.44e+003    1000       
   Soil      41.4            2.88e+003    1000       
   Sediment  55.5            1.3e+004     0          
     Persistence Time: 3.88e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement