ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-2-(3-formyl-1H-indol-1-yl)acetamide | C19H18N2O2

N-(3,4-Dimethylphenyl)-2-(3-formyl-1H-indol-1-yl)acetamide

  • Molecular FormulaC19H18N2O2
  • Average mass306.358 Da
  • Monoisotopic mass306.136841 Da
  • ChemSpider ID671248

More details:






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

1H-Indole-1-acetamide, N-(3,4-dimethylphenyl)-3-formyl- [ACD/Index Name]
N-(3,4-Dimethylphenyl)-2-(3-formyl-1H-indol-1-yl)acetamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-2-(3-formyl-1H-indol-1-yl)acetamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-2-(3-formyl-1H-indol-1-yl)acétamide [French] [ACD/IUPAC Name]
328974-17-0 [RN]
MFCD01785704
N -(3,4-Dimethyl-phenyl)-2-(3-formyl-indol-1-yl)-
N -(3,4-Dimethyl-phenyl)-2-(3-formyl-indol-1-yl)-acetamide
N-(3,4-dimethylphenyl)-2-(3-formylindol-1-yl)acetamide
N-(3,4-Dimethyl-phenyl)-2-(3-formyl-indol-1-yl)-acetamide

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

BAS 01278477 [DBID]
ZINC00245597 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 560.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.9±28.7 °C
Index of Refraction: 1.612
Molar Refractivity: 90.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 223.71
ACD/KOC (pH 5.5): 1673.07
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 223.73
ACD/KOC (pH 7.4): 1673.14
Polar Surface Area: 51 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 44.2±7.0 dyne/cm
Molar Volume: 261.2±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-011  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  2.392
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.507E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -12.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2058
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3405  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5368
   Biowin6 (MITI Non-Linear Model):   0.3353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0902
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 17.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  2.49E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.6987 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5327
      Log Koc:  3.726 

 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 = 2.612 (BCF = 409.1)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.131E+011  hours   (8.877E+009 days)
    Half-Life from Model Lake : 2.324E+012  hours   (9.684E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       4.05e-006       1.89         1000       
   Water     10.5            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  4.96            8.1e+003     0          
     Persistence Time: 1.94e+003 hr




                    

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