ChemSpider 2D Image | 1-(4-Butoxyphenyl)-3-[4-(4-methyl-1-piperazinyl)phenyl]thiourea | C22H30N4OS

1-(4-Butoxyphenyl)-3-[4-(4-methyl-1-piperazinyl)phenyl]thiourea

  • Molecular FormulaC22H30N4OS
  • Average mass398.565 Da
  • Monoisotopic mass398.214020 Da
  • ChemSpider ID2301277

More details:

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

1-(4-Butoxyphenyl)-3-[4-(4-methyl-1-piperazinyl)phenyl]thioharnstoff [German] [ACD/IUPAC Name]
1-(4-Butoxyphenyl)-3-[4-(4-methyl-1-piperazinyl)phenyl]thiourea [ACD/IUPAC Name]
1-(4-Butoxyphényl)-3-[4-(4-méthyl-1-pipérazinyl)phényl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(4-butoxyphenyl)-N'-[4-(4-methyl-1-piperazinyl)phenyl]- [ACD/Index Name]
[(4-butoxyphenyl)amino]{[4-(4-methylpiperazinyl)phenyl]amino}methane-1-thione
1-(4-butoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea
1-(4-Butoxy-phenyl)-3-[4-(4-methyl-piperazin-1-yl)-phenyl]-thiourea
3-(4-BUTOXYPHENYL)-1-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]THIOUREA
34349-88-7 [RN]
4-(4-Methyl-1-piperazinyl)-4'-n-butoxythiocarbanilide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 539.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 280.2±32.9 °C
Index of Refraction: 1.646
Molar Refractivity: 121.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 10.09
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 52.54
ACD/KOC (pH 7.4): 448.75
Polar Surface Area: 72 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 334.6±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-011  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  4.307
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012701 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.003E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -11.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5978
   Biowin2 (Non-Linear Model)     :   0.4223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9948  (months      )
   Biowin4 (Primary Survey Model) :   3.2483  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0277
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3459
 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):  1.35E-006 Pa (1.01E-008 mm Hg)
  Log Koa (Koawin est  ): 16.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23 
       Octanol/air (Koa) model:  6.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.3457 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.891 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.398E+004
      Log Koc:  4.732 

 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 = 2.788 (BCF = 614)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.807E+010  hours   (1.586E+009 days)
    Half-Life from Model Lake : 4.154E+011  hours   (1.731E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       1.72e-005       0.796        1000       
   Water     7.61            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.06            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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