ChemSpider 2D Image | 1-[2-(1H-Indol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea | C17H16N4O2S

1-[2-(1H-Indol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea

  • Molecular FormulaC17H16N4O2S
  • Average mass340.400 Da
  • Monoisotopic mass340.099396 Da
  • ChemSpider ID2019337

More details:

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

1-[2-(1H-Indol-3-yl)ethyl]-3-(4-nitrophenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-[2-(1H-Indol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea [ACD/IUPAC Name]
1-[2-(1H-Indol-3-yl)éthyl]-3-(4-nitrophényl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[2-(1H-indol-3-yl)ethyl]-N'-(4-nitrophenyl)- [ACD/Index Name]
((2-INDOL-3-YLETHYL)AMINO)((4-NITROPHENYL)AMINO)METHANE-1-THIONE
[(2-Indol-3-ylethyl)amino][(4-nitrophenyl)amino]methane-1-thione
1-[2-(1H-Indol-3-yl)-ethyl]-3-(4-nitro-phenyl)-thiourea
3-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)thiourea
362502-77-0 [RN]
AC1MC7PT
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40575528 [DBID]
BAS 03051731 [DBID]
ZINC03904846 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 571.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.4±32.9 °C
    Index of Refraction: 1.763
    Molar Refractivity: 99.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 277.99
    ACD/KOC (pH 5.5): 1954.54
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 277.89
    ACD/KOC (pH 7.4): 1953.78
    Polar Surface Area: 118 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 76.3±3.0 dyne/cm
    Molar Volume: 240.7±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-011  (Modified Grain method)
    Subcooled liquid VP: 5.79E-009 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):  30.36
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03103 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.137E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -12.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5453
   Biowin2 (Non-Linear Model)     :   0.2563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1483  (months      )
   Biowin4 (Primary Survey Model) :   3.3851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2938
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9005
 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):  7.72E-007 Pa (5.79E-009 mm Hg)
  Log Koa (Koawin est  ): 15.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89 
       Octanol/air (Koa) model:  1.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.1642 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.488 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.495E+004
      Log Koc:  4.175 

 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 = 1.992 (BCF = 98.16)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.122E+010  hours   (3.384E+009 days)
    Half-Life from Model Lake :  8.86E+011  hours   (3.692E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       1.46e-005       0.916        1000       
   Water     9.2             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.792           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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