ChemSpider 2D Image | 3-Ethyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(3,4,5-trimethoxybenzyl)thiourea | C25H33N3O4S

3-Ethyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(3,4,5-trimethoxybenzyl)thiourea

  • Molecular FormulaC25H33N3O4S
  • Average mass471.612 Da
  • Monoisotopic mass471.219177 Da
  • ChemSpider ID1614817

More details:

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

3-Ethyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(3,4,5-trimethoxybenzyl)thioharnstoff [German] [ACD/IUPAC Name]
3-Ethyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(3,4,5-trimethoxybenzyl)thiourea [ACD/IUPAC Name]
3-Éthyl-1-[2-(5-méthoxy-2-méthyl-1H-indol-3-yl)éthyl]-1-(3,4,5-triméthoxybenzyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N'-ethyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
3-ethyl-1-(2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl)-1-(3,4,5-trimethoxybenzyl)thiourea
3-ethyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
850934-46-2 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 635.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.9±3.0 kJ/mol
    Flash Point: 338.0±34.3 °C
    Index of Refraction: 1.612
    Molar Refractivity: 137.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 807.19
    ACD/KOC (pH 5.5): 4191.87
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 807.23
    ACD/KOC (pH 7.4): 4192.06
    Polar Surface Area: 100 Å2
    Polarizability: 54.4±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 394.8±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-013  (Modified Grain method)
    Subcooled liquid VP: 6.73E-011 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):  1.818
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00030774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.178E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -14.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3702
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7206  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5442  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2887
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3437
 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):  8.97E-009 Pa (6.73E-011 mm Hg)
  Log Koa (Koawin est  ): 19.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  334 
       Octanol/air (Koa) model:  3.78E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 561.8269 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.707 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.206E+006
      Log Koc:  6.344 

 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 = 2.712 (BCF = 515.7)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.978E+013  hours   (1.241E+012 days)
    Half-Life from Model Lake : 3.248E+014  hours   (1.354E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       1.61e-006       0.457        1000       
   Water     3.65            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  4.68            3.89e+004    0          
     Persistence Time: 8.5e+003 hr

    Click to predict properties on the Chemicalize site


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