ChemSpider 2D Image | 1-[2-(1H-Indol-3-yl)ethyl]-3-phenylthiourea | C17H17N3S

1-[2-(1H-Indol-3-yl)ethyl]-3-phenylthiourea

  • Molecular FormulaC17H17N3S
  • Average mass295.402 Da
  • Monoisotopic mass295.114319 Da
  • ChemSpider ID686907

More details:






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

1-[2-(1H-Indol-3-yl)ethyl]-3-phenylthioharnstoff [German] [ACD/IUPAC Name]
1-[2-(1H-Indol-3-yl)ethyl]-3-phenylthiourea [ACD/IUPAC Name]
1-[2-(1H-Indol-3-yl)éthyl]-3-phénylthiourée [French] [ACD/IUPAC Name]
Thiourea, N-[2-(1H-indol-3-yl)ethyl]-N'-phenyl- [ACD/Index Name]
((2-INDOL-3-YLETHYL)AMINO)(PHENYLAMINO)METHANE-1-THIONE
[(2-indol-3-ylethyl)amino](phenylamino)methane-1-thione
1-[2-(1H-Indol-3-yl)-ethyl]-3-phenyl-thiourea
3-[2-(1H-indol-3-yl)ethyl]-1-phenylthiourea
331631-15-3 [RN]
AC1LFXNH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40326023 [DBID]
ZINC00282157 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 500.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.5±30.7 °C
Index of Refraction: 1.745
Molar Refractivity: 92.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 199.21
ACD/KOC (pH 5.5): 1539.76
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 199.21
ACD/KOC (pH 7.4): 1539.74
Polar Surface Area: 72 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 67.4±3.0 dyne/cm
Molar Volume: 228.8±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-009  (Modified Grain method)
    Subcooled liquid VP: 1.48E-007 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):  96.07
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.779E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -9.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9998
   Biowin2 (Non-Linear Model)     :   0.9798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4393  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0358
   Biowin6 (MITI Non-Linear Model):   0.0263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5637
 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):  1.97E-005 Pa (1.48E-007 mm Hg)
  Log Koa (Koawin est  ): 13.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.152 
       Octanol/air (Koa) model:  8.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.846 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.4908 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.256 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.885 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.297E+004
      Log Koc:  4.113 

 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 = 2.132 (BCF = 135.6)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.986E+008  hours   (1.244E+007 days)
    Half-Life from Model Lake : 3.257E+009  hours   (1.357E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.000219        0.809        1000       
   Water     11.4            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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