ChemSpider 2D Image | 1-[3-(4-Chlorophenoxy)propyl]-7-methyl-1H-indole-2,3-dione | C18H16ClNO3

1-[3-(4-Chlorophenoxy)propyl]-7-methyl-1H-indole-2,3-dione

  • Molecular FormulaC18H16ClNO3
  • Average mass329.777 Da
  • Monoisotopic mass329.081879 Da
  • ChemSpider ID2409273

More details:






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

1-[3-(4-Chlorophenoxy)propyl]-7-methyl-1H-indole-2,3-dione [ACD/IUPAC Name]
1-[3-(4-Chloro-phenoxy)-propyl]-7-methyl-1H-indole-2,3-dione
1-[3-(4-Chlorophénoxy)propyl]-7-méthyl-1H-indole-2,3-dione [French] [ACD/IUPAC Name]
1-[3-(4-Chlorphenoxy)propyl]-7-methyl-1H-indol-2,3-dion [German] [ACD/IUPAC Name]
1H-Indole-2,3-dione, 1-[3-(4-chlorophenoxy)propyl]-7-methyl- [ACD/Index Name]
1-(3-(4-chlorophenoxy)propyl)-7-methylindoline-2,3-dione
1-[3-(4-chlorophenoxy)propyl]-7-methylbenzo[d]azolidine-2,3-dione
1-[3-(4-chlorophenoxy)propyl]-7-methylindole-2,3-dione
620932-28-7 [RN]

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

BAS 08209876 [DBID]
ZINC03647805 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 504.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 258.8±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 444.17
ACD/KOC (pH 5.5): 2733.52
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 444.17
ACD/KOC (pH 7.4): 2733.52
Polar Surface Area: 47 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 253.3±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-009  (Modified Grain method)
    Subcooled liquid VP: 8.45E-008 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):  5.728
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.257E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -9.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8049
   Biowin2 (Non-Linear Model)     :   0.8614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0766  (months      )
   Biowin4 (Primary Survey Model) :   3.4206  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3063
   Biowin6 (MITI Non-Linear Model):   0.0712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9179
 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):  1.13E-005 Pa (8.45E-008 mm Hg)
  Log Koa (Koawin est  ): 13.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.266 
       Octanol/air (Koa) model:  10.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0286 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  369.9
      Log Koc:  2.568 

 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 = 2.145 (BCF = 139.6)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.77E+008  hours   (1.571E+007 days)
    Half-Life from Model Lake : 4.113E+009  hours   (1.714E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.000203        7.13         1000       
   Water     8.9             1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.24            1.3e+004     0          
     Persistence Time: 2.86e+003 hr




                    

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