ChemSpider 2D Image | 9H-Carbazol-9-ylmethanol | C13H11NO

9H-Carbazol-9-ylmethanol

  • Molecular FormulaC13H11NO
  • Average mass197.232 Da
  • Monoisotopic mass197.084061 Da
  • ChemSpider ID68009

More details:






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

2409-36-1 [RN]
9H-Carbazol-9-ylmethanol [ACD/IUPAC Name]
9H-Carbazol-9-ylmethanol [German] [ACD/IUPAC Name]
9H-Carbazol-9-ylméthanol [French] [ACD/IUPAC Name]
9H-carbazol-9-ylmethanol|9-CARBAZOLEMETHANOL
9H-Carbazole-9-methanol [ACD/Index Name]
N-(Hydroxymethyl)carbazole
(9H-carbazol-9-yl)methanol
[2409-36-1]
1,2-dimethyl-4-[4-[2-(sulfothio)ethylamino]butoxy]benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00022223 [DBID]
AI3-61606 [DBID]
Maybridge3_000596 [DBID]
NSC 108694 [DBID]
NSC108694 [DBID]
ZINC01841256 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 392.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 191.2±25.7 °C
Index of Refraction: 1.645
Molar Refractivity: 59.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.04
ACD/KOC (pH 5.5): 967.23
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 104.04
ACD/KOC (pH 7.4): 967.22
Polar Surface Area: 25 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 164.4±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-007  (Modified Grain method)
    Subcooled liquid VP: 3.38E-006 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):  32.95
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  694.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.914E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -6.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6071
   Biowin2 (Non-Linear Model)     :   0.2896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6685  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4046  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3168
   Biowin6 (MITI Non-Linear Model):   0.1661
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8435
 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):  0.000451 Pa (3.38E-006 mm Hg)
  Log Koa (Koawin est  ): 9.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00666 
       Octanol/air (Koa) model:  0.000257 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.194 
       Mackay model           :  0.347 
       Octanol/air (Koa) model:  0.0201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.5417 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  139.9
      Log Koc:  2.146 

 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 = 0.478 (BCF = 3.005)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.503E+005  hours   (6263 days)
    Half-Life from Model Lake :  1.64E+006  hours   (6.833E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.0289          1.11         1000       
   Water     21              900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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