Found 36 results

Search term: MF = 'C_{23}H_{23}N_{3}S_{2}'
ChemSpider 2D Image | 1-(2-Ethylphenyl)-3-[(2R)-2-(1H-indol-3-yl)-2-(2-thienyl)ethyl]thiourea | C23H23N3S2

1-(2-Ethylphenyl)-3-[(2R)-2-(1H-indol-3-yl)-2-(2-thienyl)ethyl]thiourea

  • Molecular FormulaC23H23N3S2
  • Average mass405.579 Da
  • Monoisotopic mass405.133331 Da
  • ChemSpider ID6766136

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-(2-Ethylphenyl)-3-[(2R)-2-(1H-indol-3-yl)-2-(2-thienyl)ethyl]thioharnstoff [German] [ACD/IUPAC Name]
1-(2-Ethylphenyl)-3-[(2R)-2-(1H-indol-3-yl)-2-(2-thienyl)ethyl]thiourea [ACD/IUPAC Name]
1-(2-Éthylphényl)-3-[(2R)-2-(1H-indol-3-yl)-2-(2-thiényl)éthyl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(2-ethylphenyl)-N'-[(2R)-2-(1H-indol-3-yl)-2-(2-thienyl)ethyl]- [ACD/Index Name]

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

ZINC07374577 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 605.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 319.8±34.3 °C
Index of Refraction: 1.725
Molar Refractivity: 125.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 5.65
ACD/BCF (pH 5.5): 11541.63
ACD/KOC (pH 5.5): 28142.29
ACD/LogD (pH 7.4): 5.65
ACD/BCF (pH 7.4): 11541.32
ACD/KOC (pH 7.4): 28141.52
Polar Surface Area: 100 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 315.0±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-012  (Modified Grain method)
    Subcooled liquid VP: 2.93E-010 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):  0.1546
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00012239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.763E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -11.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8739
   Biowin2 (Non-Linear Model)     :   0.7493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0990  (months      )
   Biowin4 (Primary Survey Model) :   3.3310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2848
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1337
 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):  3.91E-008 Pa (2.93E-010 mm Hg)
  Log Koa (Koawin est  ): 17.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  76.8 
       Octanol/air (Koa) model:  4.09E+004 
   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 = 351.7520 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.894 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    :  8.66E+005
      Log Koc:  5.938 

 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 = 4.052 (BCF = 1.127e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.434E+009  hours   (2.264E+008 days)
    Half-Life from Model Lake : 5.928E+010  hours   (2.47E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       0.00207         0.73         1000       
   Water     2.16            1.44e+003    1000       
   Soil      44.9            2.88e+003    1000       
   Sediment  53              1.3e+004     0          
     Persistence Time: 5.03e+003 hr

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