ChemSpider 2D Image | 4-Chloro-2-(1H-indol-2-yl)phenol | C14H10ClNO

4-Chloro-2-(1H-indol-2-yl)phenol

  • Molecular FormulaC14H10ClNO
  • Average mass243.688 Da
  • Monoisotopic mass243.045090 Da
  • ChemSpider ID15267079

More details:






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

4-Chlor-2-(1H-indol-2-yl)phenol [German] [ACD/IUPAC Name]
4-Chloro-2-(1H-indol-2-yl)phenol [ACD/IUPAC Name]
4-Chloro-2-(1H-indol-2-yl)phénol [French] [ACD/IUPAC Name]
Phenol, 4-chloro-2-(1H-indol-2-yl)- [ACD/Index Name]
32380-83-9 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 455.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 229.2±24.6 °C
Index of Refraction: 1.717
Molar Refractivity: 69.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1130.84
ACD/KOC (pH 5.5): 5336.08
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1129.20
ACD/KOC (pH 7.4): 5328.34
Polar Surface Area: 36 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 177.5±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-008  (Modified Grain method)
    Subcooled liquid VP: 4.86E-007 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):  38.65
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-012  atm-m3/mole
   Group Method:   1.65E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.419E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -9.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5649
   Biowin2 (Non-Linear Model)     :   0.1738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5104  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1233
   Biowin6 (MITI Non-Linear Model):   0.0363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2489
 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):  6.48E-005 Pa (4.86E-007 mm Hg)
  Log Koa (Koawin est  ): 13.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0463 
       Octanol/air (Koa) model:  10.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.626 
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.2070 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.707 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.008E+005
      Log Koc:  5.003 

 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 = 2.367 (BCF = 232.8)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.539E+007  hours   (2.308E+006 days)
    Half-Life from Model Lake : 6.043E+008  hours   (2.518E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.00037         1.26         1000       
   Water     11              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.48            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement