ChemSpider 2D Image | (1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid | C19H19NO3

(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid

  • Molecular FormulaC19H19NO3
  • Average mass309.359 Da
  • Monoisotopic mass309.136505 Da
  • ChemSpider ID1331

More details:






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

(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid [ACD/IUPAC Name]
(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)essigsäure [German] [ACD/IUPAC Name]
1H-Indole-3-acetic acid, 5-methoxy-2-methyl-1-(phenylmethyl)- [ACD/Index Name]
Acide (1-benzyl-5-méthoxy-2-méthyl-1H-indol-3-yl)acétique [French] [ACD/IUPAC Name]
(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid
1-benzyl-5-methoxy-2-methyl-1h-indol-3-yl-acetic acid
1-MONOHEXANOYL-2-HYDROXY-SN-GLYCERO-3-PHOSPHATE
2-(1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
2-(1-BENZYL-5-METHOXY-2-METHYL-INDOL-3-YL)ACETIC ACID
59283-35-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEMBL148756 [DBID]
NSC54774 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 540.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 280.9±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 89.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 55.29
ACD/KOC (pH 5.5): 269.25
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.45
Polar Surface Area: 51 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 263.0±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-009  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  4.947
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.004 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 :   8.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.522E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -10.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0423
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6943  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1644
   Biowin6 (MITI Non-Linear Model):   0.0517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0751
 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):  1.73E-005 Pa (1.3E-007 mm Hg)
  Log Koa (Koawin est  ): 14.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.862 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.9652 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.347E+004
      Log Koc:  4.129 

 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: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.26E+009  hours   (5.252E+007 days)
    Half-Life from Model Lake : 1.375E+010  hours   (5.729E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       5.72e-005       1.23         1000       
   Water     10.3            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  5.75            8.1e+003     0          
     Persistence Time: 1.95e+003 hr




                    

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