ChemSpider 2D Image | 3-(3,5-Dimethylphenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(4-pyridinylmethyl)thiourea | C27H30N4OS

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

  • Molecular FormulaC27H30N4OS
  • Average mass458.618 Da
  • Monoisotopic mass458.214020 Da
  • ChemSpider ID1614833

More details:

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

3-(3,5-Dimethylphenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(4-pyridinylmethyl)thioharnstoff [German] [ACD/IUPAC Name]
3-(3,5-Dimethylphenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(4-pyridinylmethyl)thiourea [ACD/IUPAC Name]
3-(3,5-Diméthylphényl)-1-[2-(5-méthoxy-2-méthyl-1H-indol-3-yl)éthyl]-1-(4-pyridinylméthyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N'-(3,5-dimethylphenyl)-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N-(4-pyridinylmethyl)- [ACD/Index Name]

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

ZINC02722574 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 660.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 353.2±34.3 °C
Index of Refraction: 1.688
Molar Refractivity: 141.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2730.16
ACD/KOC (pH 5.5): 9322.48
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3516.21
ACD/KOC (pH 7.4): 12006.58
Polar Surface Area: 85 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 370.5±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-014  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  1.55
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00027996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.795E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -14.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9354
   Biowin2 (Non-Linear Model)     :   0.8915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5598  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1757  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2189
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1650
 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):  2.92E-009 Pa (2.19E-011 mm Hg)
  Log Koa (Koawin est  ): 20.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+003 
       Octanol/air (Koa) model:  1.3E+008 
   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 = 487.7567 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.789 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    :  2.095E+006
      Log Koc:  6.321 

 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 = 4.021 (BCF = 1.05e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.016E+013  hours   (8.399E+011 days)
    Half-Life from Model Lake : 2.199E+014  hours   (9.163E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       4.8e-006        0.526        1000       
   Water     1.06            4.32e+003    1000       
   Soil      58.9            8.64e+003    1000       
   Sediment  40.1            3.89e+004    0          
     Persistence Time: 1.34e+004 hr

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