ChemSpider 2D Image | 1-(2,4-Dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea | C19H21N3S

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

  • Molecular FormulaC19H21N3S
  • Average mass323.455 Da
  • Monoisotopic mass323.145630 Da
  • ChemSpider ID699841

More details:






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

1-(2,4-Dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thioharnstoff [German] [ACD/IUPAC Name]
1-(2,4-Dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea [ACD/IUPAC Name]
1-(2,4-Diméthylphényl)-3-[2-(1H-indol-3-yl)éthyl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(2,4-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]- [ACD/Index Name]
433309-64-9 [RN]
AC1LFAUF
AGN-PC-0JW8OH
C19H21N3S
CHEMBL1589360
HMS2786O05
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00306383 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 513.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.4±32.9 °C
Index of Refraction: 1.713
Molar Refractivity: 102.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1368.75
ACD/KOC (pH 5.5): 6117.56
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1368.74
ACD/KOC (pH 7.4): 6117.51
Polar Surface Area: 72 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 261.4±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-010  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  7.638
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0065236 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.351E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -9.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9677
   Biowin2 (Non-Linear Model)     :   0.9447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2056  (months      )
   Biowin4 (Primary Survey Model) :   3.3809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0189
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3346
 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):  5.16E-006 Pa (3.87E-008 mm Hg)
  Log Koa (Koawin est  ): 14.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.581 
       Octanol/air (Koa) model:  86.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 339.2081 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.703 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.472E+004
      Log Koc:  4.541 

 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 = 2.975 (BCF = 944.4)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.562E+008  hours   (1.068E+007 days)
    Half-Life from Model Lake : 2.795E+009  hours   (1.165E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.000543        0.757        1000       
   Water     7.07            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  12.9            1.3e+004     0          
     Persistence Time: 3.21e+003 hr




                    

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