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ChemSpider 2D Image | Methyl 1-[(4-chloro-3-methylphenoxy)acetyl]-1H-indole-3-carboxylate | C19H16ClNO4

Methyl 1-[(4-chloro-3-methylphenoxy)acetyl]-1H-indole-3-carboxylate

  • Molecular FormulaC19H16ClNO4
  • Average mass357.788 Da
  • Monoisotopic mass357.076782 Da
  • ChemSpider ID1125534

More details:






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

1-[2-(4-Chloro-3-méthylphénoxy)acétyl]-1H-indole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Indole-3-carboxylic acid, 1-[2-(4-chloro-3-methylphenoxy)acetyl]-, methyl ester [ACD/Index Name]
Methyl 1-[(4-chloro-3-methylphenoxy)acetyl]-1H-indole-3-carboxylate [ACD/IUPAC Name]
Methyl-1-[(4-chlor-3-methylphenoxy)acetyl]-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
1-[2-(4-Chloro-3-methyl-phenoxy)-acetyl]-1H-indole-3-carboxylic acid methyl ester
1H-indole-3-carboxylic acid, 1-[(4-chloro-3-methylphenoxy)acetyl]-, methyl ester
429627-08-7 [RN]
AC1LQ57I
AGN-PC-0K3YTV
AKOS001668188
More...

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

EU-0013336 [DBID]
ZINC01179255 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 511.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 262.9±28.7 °C
Index of Refraction: 1.598
Molar Refractivity: 95.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1893.82
ACD/KOC (pH 5.5): 7718.20
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1893.82
ACD/KOC (pH 7.4): 7718.20
Polar Surface Area: 58 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 278.8±7.0 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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-009  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  2.117
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.204E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -8.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7555
   Biowin2 (Non-Linear Model)     :   0.9436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2091  (months      )
   Biowin4 (Primary Survey Model) :   3.4037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3499
   Biowin6 (MITI Non-Linear Model):   0.0733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4051
 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):  2.09E-005 Pa (1.57E-007 mm Hg)
  Log Koa (Koawin est  ): 12.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  0.933 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.838 
       Mackay model           :  0.92 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.4941 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.879 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7175
      Log Koc:  3.856 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.383 (BCF = 241.5)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.72E+007  hours   (7.165E+005 days)
    Half-Life from Model Lake : 1.876E+008  hours   (7.817E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.00244         3.64         1000       
   Water     8.61            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.58            1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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