ChemSpider 2D Image | 1-(2-Furylmethyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea | C16H17N3OS

1-(2-Furylmethyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea

  • Molecular FormulaC16H17N3OS
  • Average mass299.391 Da
  • Monoisotopic mass299.109222 Da
  • ChemSpider ID842259

More details:

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

1-(2-Furylmethyl)-3-[2-(1H-indol-3-yl)ethyl]thioharnstoff [German] [ACD/IUPAC Name]
1-(2-Furylmethyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea [ACD/IUPAC Name]
1-(2-Furylméthyl)-3-[2-(1H-indol-3-yl)éthyl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(2-furanylmethyl)-N'-[2-(1H-indol-3-yl)ethyl]- [ACD/Index Name]
1-(furan-2-ylmethyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
1-Furan-2-ylmethyl-3-[2-(1H-indol-3-yl)-ethyl]-thiourea
708252-60-2 [RN]
MFCD05992184
N-(2-furylmethyl)-N'-[2-(1H-indol-3-yl)ethyl]thiourea

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

ZINC00612470 [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: 507.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 260.8±32.9 °C
    Index of Refraction: 1.682
    Molar Refractivity: 88.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 96.76
    ACD/KOC (pH 5.5): 918.26
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 96.76
    ACD/KOC (pH 7.4): 918.27
    Polar Surface Area: 85 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 61.8±3.0 dyne/cm
    Molar Volume: 233.8±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-009  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  374
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5629 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.161E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -10.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8698
   Biowin2 (Non-Linear Model)     :   0.8835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4085  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0482
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5984
 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):  3.23E-005 Pa (2.42E-007 mm Hg)
  Log Koa (Koawin est  ): 13.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.093 
       Octanol/air (Koa) model:  5.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.771 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 447.1554 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.222 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.826 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.829E+004
      Log Koc:  4.766 

 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 = 1.579 (BCF = 37.94)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.38E+008  hours   (3.908E+007 days)
    Half-Life from Model Lake : 1.023E+010  hours   (4.264E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       4.77e-005       0.574        1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.271           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement