ChemSpider 2D Image | [4-(2-Methylphenyl)-1-piperazinyl][5-(4-nitrophenyl)-2-furyl]methanethione | C22H21N3O3S

[4-(2-Methylphenyl)-1-piperazinyl][5-(4-nitrophenyl)-2-furyl]methanethione

  • Molecular FormulaC22H21N3O3S
  • Average mass407.485 Da
  • Monoisotopic mass407.130371 Da
  • ChemSpider ID1496735

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

[4-(2-Methylphenyl)-1-piperazinyl][5-(4-nitrophenyl)-2-furyl]methanethione [ACD/IUPAC Name]
[4-(2-Méthylphényl)-1-pipérazinyl][5-(4-nitrophényl)-2-furyl]méthanethione [French] [ACD/IUPAC Name]
[4-(2-Methylphenyl)-1-piperazinyl][5-(4-nitrophenyl)-2-furyl]methanthion [German] [ACD/IUPAC Name]
[4-(2-Methylphenyl)piperazin-1-yl][5-(4-nitrophenyl)-2-furyl]methanethione
Methanethione, [4-(2-methylphenyl)-1-piperazinyl][5-(4-nitrophenyl)-2-furanyl]- [ACD/Index Name]
(5-(4-nitrophenyl)furan-2-yl)(4-(o-tolyl)piperazin-1-yl)methanethione
[4-(2-methylphenyl)piperazin-1-yl][5-(4-nitrophenyl)furan-2-yl]methanethione
[4-(2-methylphenyl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanethione
[5-(4-Nitro-phenyl)-furan-2-yl]-(4-o-tolyl-piperazin-1-yl)-methanethione
1-(2-methylphenyl)-4-[5-(4-nitrophenyl)furan-2-carbothioyl]piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02347741 [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: 583.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 306.9±32.9 °C
    Index of Refraction: 1.655
    Molar Refractivity: 115.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 400.72
    ACD/KOC (pH 5.5): 2065.01
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 818.37
    ACD/KOC (pH 7.4): 4217.30
    Polar Surface Area: 98 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 59.1±3.0 dyne/cm
    Molar Volume: 313.8±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-012  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  0.2012
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2101 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.220E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -10.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3081
   Biowin2 (Non-Linear Model)     :   0.0142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7452  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0003  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4434
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8268
 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):  2.07E-007 Pa (1.55E-009 mm Hg)
  Log Koa (Koawin est  ): 16.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.5 
       Octanol/air (Koa) model:  5.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.8721 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.933 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.188E+005
      Log Koc:  5.075 

 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 = 3.586 (BCF = 3859)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.755E+009  hours   (1.148E+008 days)
    Half-Life from Model Lake : 3.005E+010  hours   (1.252E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.000423        0.831        1000       
   Water     1.9             4.32e+003    1000       
   Soil      68.2            8.64e+003    1000       
   Sediment  29.9            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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