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ChemSpider 2D Image | 5-Chloroindole | C8H6ClN

5-Chloroindole

  • Molecular FormulaC8H6ClN
  • Average mass151.593 Da
  • Monoisotopic mass151.018875 Da
  • ChemSpider ID78577

More details:






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

1H-Indole, 5-chloro- [ACD/Index Name]
5-Chlor-1H-indol [German] [ACD/IUPAC Name]
5-Chloro indole
5-Chloro-1H-indole [ACD/IUPAC Name]
5-Chloro-1H-indole [French] [ACD/IUPAC Name]
5-Chloroindole
[17422-32-1]
10517-21-2 [RN]
11S
17422-32-1 [RN]
More...

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

C47604_ALDRICH [DBID]
MFCD00005672 [DBID]
NSC 89562 [DBID]
NSC89562 [DBID]
ZINC00157082 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 293.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 158.9±5.4 °C
Index of Refraction: 1.688
Molar Refractivity: 43.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.97
ACD/KOC (pH 5.5): 1077.44
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.97
ACD/KOC (pH 7.4): 1077.44
Polar Surface Area: 16 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 113.8±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) =  2.70
    Log Kow (Exper. database match) =  3.25
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00155  (Modified Grain method)
    MP  (exp database):  90 deg C
    Subcooled liquid VP: 0.00654 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):  125.2
       log Kow used: 3.25 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-007  atm-m3/mole
   Group Method:   1.69E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.470E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (exp database)
  Log Kaw used:  -4.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4930
   Biowin2 (Non-Linear Model)     :   0.2388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3084
   Biowin6 (MITI Non-Linear Model):   0.1871
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0433
 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):  0.872 Pa (0.00654 mm Hg)
  Log Koa (Koawin est  ): 7.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E-006 
       Octanol/air (Koa) model:  1.63E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000124 
       Mackay model           :  0.000275 
       Octanol/air (Koa) model:  0.0013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.3330 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0002 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1613
      Log Koc:  3.208 

 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 = 1.803 (BCF = 63.46)
       log Kow used: 3.25 (expkow database)

 Volatilization from Water:
    Henry LC:  1.69E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      427.8  hours   (17.83 days)
    Half-Life from Model Lake :       4770  hours   (198.8 days)

 Removal In Wastewater Treatment:
    Total removal:               8.56  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.32  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.108           2.37         1000       
   Water     18.7            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.751           8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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