ChemSpider 2D Image | delmetacin | C18H15NO3

delmetacin

  • Molecular FormulaC18H15NO3
  • Average mass293.317 Da
  • Monoisotopic mass293.105194 Da
  • ChemSpider ID25922

More details:

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

(1-Benzoyl-2-methyl-1H-indol-3-yl)acetic acid [ACD/IUPAC Name]
(1-Benzoyl-2-methyl-1H-indol-3-yl)essigsäure [German] [ACD/IUPAC Name]
16401-80-2 [RN]
1-Benzoyl-2-methyl-1H-indole-3-acetic Acid
1H-Indole-3-acetic acid, 1-benzoyl-2-methyl- [ACD/Index Name]
2-(1-Benzoyl-2-methyl-1H-indol-3-yl)acetic acid
Acide (1-benzoyl-2-méthyl-1H-indol-3-yl)acétique [French] [ACD/IUPAC Name]
delmetacin [INN]
delmetacina [Spanish] [INN]
delmétacine [French] [INN]
More...

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

4628 [DBID]
BRN 0488508 [DBID]
UR 2310 [DBID]
UR-2310 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 433.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 215.8±23.7 °C
Index of Refraction: 1.623
Molar Refractivity: 84.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 3.82
ACD/KOC (pH 5.5): 33.72
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 59 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 238.6±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-009  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  34.09
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.253E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -10.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9180
   Biowin2 (Non-Linear Model)     :   0.9198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7879  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0804
   Biowin6 (MITI Non-Linear Model):   0.0281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1114
 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):  1.84E-005 Pa (1.38E-007 mm Hg)
  Log Koa (Koawin est  ): 14.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  26.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.855 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.1340 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2015
      Log Koc:  3.304 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.402E+009  hours   (5.843E+007 days)
    Half-Life from Model Lake :  1.53E+010  hours   (6.375E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.000118        1.26         1000       
   Water     16.2            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.717           3.24e+003    0          
     Persistence Time: 784 hr

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