ChemSpider 2D Image | FE6355000 | C12H9NO

FE6355000

  • Molecular FormulaC12H9NO
  • Average mass183.206 Da
  • Monoisotopic mass183.068420 Da
  • ChemSpider ID84451

More details:






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

201-699-7 [EINECS]
2-Carbazolol
2-Hydroxycarbazole
86-79-3 [RN]
9H-Carbazol-2-ol [ACD/Index Name] [ACD/IUPAC Name]
9H-Carbazol-2-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
9H-Carbazol-2-ol [French] [ACD/Index Name] [ACD/IUPAC Name]
FE6355000
201-699-7MFCD00004962
2-HYDROXY CARBAZOLE
More...

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

135859 [DBID]
MFCD00004962 [DBID]
213497_ALDRICH [DBID]
55010_FLUKA [DBID]
BRN 0135859 [DBID]
CCRIS 5301 [DBID]
ZINC02132858 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 431.4±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 214.7±21.2 °C
Index of Refraction: 1.815
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.59
ACD/KOC (pH 5.5): 1068.62
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.45
ACD/KOC (pH 7.4): 1067.33
Polar Surface Area: 36 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 70.5±3.0 dyne/cm
Molar Volume: 134.4±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-007  (Modified Grain method)
    Subcooled liquid VP: 7.92E-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):  70.17
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  442.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-012  atm-m3/mole
   Group Method:   6.29E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -9.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7761
   Biowin2 (Non-Linear Model)     :   0.7885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8507  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6231  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2888
   Biowin6 (MITI Non-Linear Model):   0.1925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2488
 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):  0.00106 Pa (7.92E-006 mm Hg)
  Log Koa (Koawin est  ): 12.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00284 
       Octanol/air (Koa) model:  0.375 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0931 
       Mackay model           :  0.185 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.829E+004
      Log Koc:  4.262 

 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 = 1.418 (BCF = 26.18)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.26E+007  hours   (5.25E+005 days)
    Half-Life from Model Lake : 1.374E+008  hours   (5.727E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.00124         1.28         1000       
   Water     17.6            360          1000       
   Soil      82.2            720          1000       
   Sediment  0.187           3.24e+003    0          
     Persistence Time: 761 hr




                    

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