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Search term: MF = 'C_{16}H_{22}N_{4}OS'
ChemSpider 2D Image | 1-(4-Ethoxyphenyl)-3-[3-(5-methyl-1H-pyrazol-1-yl)propyl]thiourea | C16H22N4OS

1-(4-Ethoxyphenyl)-3-[3-(5-methyl-1H-pyrazol-1-yl)propyl]thiourea

  • Molecular FormulaC16H22N4OS
  • Average mass318.437 Da
  • Monoisotopic mass318.151428 Da
  • ChemSpider ID1648541

More details:

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

1-(4-Ethoxyphenyl)-3-[3-(5-methyl-1H-pyrazol-1-yl)propyl]thioharnstoff [German] [ACD/IUPAC Name]
1-(4-Ethoxyphenyl)-3-[3-(5-methyl-1H-pyrazol-1-yl)propyl]thiourea [ACD/IUPAC Name]
1-(4-Éthoxyphényl)-3-[3-(5-méthyl-1H-pyrazol-1-yl)propyl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(4-ethoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-1-yl)propyl]- [ACD/Index Name]
[(4-ethoxyphenyl)amino]{[3-(5-methylpyrazolyl)propyl]amino}methane-1-thione
1-(4-ethoxyphenyl)-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea
1-(4-Ethoxy-phenyl)-3-[3-(5-methyl-pyrazol-1-yl)-propyl]-thiourea
MFCD05989674
N-(4-ethoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-1-yl)propyl]thiourea

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

ZINC02853197 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 468.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 236.9±31.5 °C
    Index of Refraction: 1.598
    Molar Refractivity: 92.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.50
    ACD/KOC (pH 5.5): 401.65
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.54
    ACD/KOC (pH 7.4): 402.26
    Polar Surface Area: 83 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 41.4±7.0 dyne/cm
    Molar Volume: 271.5±7.0 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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-008  (Modified Grain method)
    Subcooled liquid VP: 7.45E-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):  150.3
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.321E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -8.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9927
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3083  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6023  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3755
   Biowin6 (MITI Non-Linear Model):   0.1553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4737
 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):  9.93E-005 Pa (7.45E-007 mm Hg)
  Log Koa (Koawin est  ): 12.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0302 
       Octanol/air (Koa) model:  0.375 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.522 
       Mackay model           :  0.707 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.4363 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  496.3
      Log Koc:  2.696 

 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 = 1.835 (BCF = 68.43)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.349E+007  hours   (1.395E+006 days)
    Half-Life from Model Lake : 3.653E+008  hours   (1.522E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.000576        1.2          1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.533           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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