ChemSpider 2D Image | 4-Chlorotryptophol | C10H10ClNO

4-Chlorotryptophol

  • Molecular FormulaC10H10ClNO
  • Average mass195.645 Da
  • Monoisotopic mass195.045090 Da
  • ChemSpider ID11397361

More details:

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

1H-Indole-3-ethanol, 4-chloro- [ACD/Index Name]
2-(4-Chlor-1H-indol-3-yl)ethanol [German] [ACD/IUPAC Name]
2-(4-Chloro-1H-indol-3-yl)ethanol [ACD/IUPAC Name]
2-(4-Chloro-1H-indol-3-yl)éthanol [French] [ACD/IUPAC Name]
41340-30-1 [RN]
4-Chlorotryptophol
1H-INDOLE-3-ETHANOL,4-CHLORO-
2-(4-chloro-1H-indol-3-yl)ethan-1-ol
2-(4-Chloro-1H-indol-3-yl)ethanol|4-Chlorotryptophol
4-Chloro-1H-indole-3-ethanol
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 390.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 190.1±23.7 °C
Index of Refraction: 1.681
Molar Refractivity: 54.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.92
ACD/KOC (pH 5.5): 405.82
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.92
ACD/KOC (pH 7.4): 405.82
Polar Surface Area: 36 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 144.1±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-007  (Modified Grain method)
    Subcooled liquid VP: 3.84E-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):  527.3
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  965.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-011  atm-m3/mole
   Group Method:   3.22E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.436E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -8.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6854
   Biowin2 (Non-Linear Model)     :   0.4775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6453  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4610  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3240
   Biowin6 (MITI Non-Linear Model):   0.1748
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0891
 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):  0.000512 Pa (3.84E-006 mm Hg)
  Log Koa (Koawin est  ): 11.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00586 
       Octanol/air (Koa) model:  0.0318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.175 
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  0.718 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.7438 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  293.5
      Log Koc:  2.468 

 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 = 0.400 (BCF = 2.513)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.543E+007  hours   (1.06E+006 days)
    Half-Life from Model Lake : 2.775E+008  hours   (1.156E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.000348        2.03         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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