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Search term: MF = 'C_{18}H_{19}NO_{4}'

ChemSpider 2D Image | 2,3-Dihydro-1H-indol-1-yl(3,4,5-trimethoxyphenyl)methanone | C18H19NO4

2,3-Dihydro-1H-indol-1-yl(3,4,5-trimethoxyphenyl)methanone

  • Molecular FormulaC18H19NO4
  • Average mass313.348 Da
  • Monoisotopic mass313.131409 Da
  • ChemSpider ID637549

More details:






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

(2,3-Dihydro-indol-1-yl)-(3,4,5-trimethoxy-phenyl)-methanone
2,3-Dihydro-1H-indol-1-yl(3,4,5-trimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
2,3-Dihydro-1H-indol-1-yl(3,4,5-trimethoxyphenyl)methanone [ACD/IUPAC Name]
2,3-Dihydro-1H-indol-1-yl(3,4,5-triméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (2,3-dihydro-1H-indol-1-yl)(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
1-(3,4,5-trimethoxybenzoyl)indoline
112632-96-9 [RN]
1H-indole, 2,3-dihydro-1-(3,4,5-trimethoxybenzoyl)-
2,3-dihydroindol-1-yl-(3,4,5-trimethoxyphenyl)methanone
313496-16-1 [RN]
More...

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

BAS 03076990 [DBID]
CBDivE_000360 [DBID]
ZINC00142142 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 492.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.4±28.7 °C
Index of Refraction: 1.588
Molar Refractivity: 87.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.62
ACD/KOC (pH 5.5): 593.75
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.62
ACD/KOC (pH 7.4): 593.75
Polar Surface Area: 48 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 258.6±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-006 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):  79.26
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -9.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2589
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2033  (months      )
   Biowin4 (Primary Survey Model) :   3.7639  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5068
   Biowin6 (MITI Non-Linear Model):   0.3153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2508
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 12.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.703 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.8347 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1533
      Log Koc:  3.186 

 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 = 1.204 (BCF = 16)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.113E+008  hours   (1.714E+007 days)
    Half-Life from Model Lake : 4.487E+009  hours   (1.869E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       2.95e-005       2.38         1000       
   Water     15              1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 2.34e+003 hr




                    

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