ChemSpider 2D Image | 1-ethyl-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]thiourea | C20H24N4S

1-ethyl-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]thiourea

  • Molecular FormulaC20H24N4S
  • Average mass352.496 Da
  • Monoisotopic mass352.172180 Da
  • ChemSpider ID892900

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

1-ethyl-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]thiourea
Thiourea, N-ethyl-N'-[4-(9H-fluoren-9-yl)-1-piperazinyl]-
(ethylamino)[(4-fluoren-9-ylpiperazinyl)amino]methane-1-thione
1-Ethyl-3-[4-(9H-fluoren-9-yl)-piperazin-1-yl]-thiourea
497242-74-7 [RN]
AC1LK92P
AGN-PC-0JZPCR
AKOS002174573
BVXDFXAMBRUEHJ-UHFFFAOYSA-N
MolPort-000-438-642
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15393024 [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: 489.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.6±31.5 °C
    Index of Refraction: 1.698
    Molar Refractivity: 106.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 124.67
    ACD/KOC (pH 5.5): 1014.49
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 165.52
    ACD/KOC (pH 7.4): 1346.87
    Polar Surface Area: 63 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 66.6±5.0 dyne/cm
    Molar Volume: 276.3±5.0 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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-010  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  35.69
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.886E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -12.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5846
   Biowin2 (Non-Linear Model)     :   0.1782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1112  (months      )
   Biowin4 (Primary Survey Model) :   3.2566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4830
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0706
 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):  4.69E-006 Pa (3.52E-008 mm Hg)
  Log Koa (Koawin est  ): 15.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.639 
       Octanol/air (Koa) model:  303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.2889 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.250 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.018E+005
      Log Koc:  5.305 

 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 = 1.214 (BCF = 16.36)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.799E+011  hours   (7.496E+009 days)
    Half-Life from Model Lake : 1.963E+012  hours   (8.178E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       1.27e-006       0.975        1000       
   Water     14.8            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.124           1.3e+004     0          
     Persistence Time: 2.36e+003 hr

    Click to predict properties on the Chemicalize site


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