ChemSpider 2D Image | 2-Phenyl-3-((2,4,5-trichlorophenyl)azo)indole | C20H12Cl3N3

2-Phenyl-3-((2,4,5-trichlorophenyl)azo)indole

  • Molecular FormulaC20H12Cl3N3
  • Average mass400.688 Da
  • Monoisotopic mass399.010010 Da
  • ChemSpider ID20157098

  • Double-bond stereo - Double-bond stereo

More details:

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

17601-86-4 [RN]
1H-Indole, 2-phenyl-3-[(E)-2-(2,4,5-trichlorophenyl)diazenyl]- [ACD/Index Name]
2-Phenyl-3-((2,4,5-trichlorophenyl)azo)-1H-indole
2-Phenyl-3-((2,4,5-trichlorophenyl)azo)indole
2-Phenyl-3-[(E)-(2,4,5-trichlorophenyl)diazenyl]-1H-indole [ACD/IUPAC Name]
2-Phényl-3-[(E)-(2,4,5-trichlorophényl)diazényl]-1H-indole [French] [ACD/IUPAC Name]
2-Phenyl-3-[(E)-(2,4,5-trichlorphenyl)diazenyl]-1H-indol [German] [ACD/IUPAC Name]
2-Phenyl-3-[2-(2,4,5-trichlorophenyl)diazenyl]-1H-indole
Indole, 2-phenyl-3-((2,4,5-trichlorophenyl)azo)-

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

Density: 1.4±0.0 g/cm3
Boiling Point: 624.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 89.0±0.0 kJ/mol
Flash Point: 331.2±0.0 °C
Index of Refraction: 1.686
Molar Refractivity: 107.5±0.0 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.89
ACD/LogD (pH 5.5): 8.89
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1632321.63
ACD/LogD (pH 7.4): 8.89
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1632321.63
Polar Surface Area: 41 Å2
Polarizability: 42.6±0.0 10-24cm3
Surface Tension: 50.6±0.0 dyne/cm
Molar Volume: 282.5±0.0 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) =  7.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-011  (Modified Grain method)
    Subcooled liquid VP: 3E-009 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):  0.000213
       log Kow used: 7.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00012471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-011  atm-m3/mole
   Group Method:   2.81E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.629E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.87  (KowWin est)
  Log Kaw used:  -8.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1042
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4155  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7257  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4169
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2023
 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):  4E-007 Pa (3E-009 mm Hg)
  Log Koa (Koawin est  ): 16.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5 
       Octanol/air (Koa) model:  5.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7355 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.05E+006
      Log Koc:  6.312 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.171E+006  hours   (1.738E+005 days)
    Half-Life from Model Lake :  4.55E+007  hours   (1.896E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0159          5.87         1000       
   Water     0.705           4.32e+003    1000       
   Soil      44              8.64e+003    1000       
   Sediment  55.3            3.89e+004    0          
     Persistence Time: 1.18e+004 hr

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