ChemSpider 2D Image | 1-(3,4-Dimethoxyphenyl)-3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)thiourea | C16H22N4O2S

1-(3,4-Dimethoxyphenyl)-3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)thiourea

  • Molecular FormulaC16H22N4O2S
  • Average mass334.436 Da
  • Monoisotopic mass334.146332 Da
  • ChemSpider ID841615

More details:

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

1-(3,4-Dimethoxyphenyl)-3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)thioharnstoff [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxyphenyl)-3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)thiourea [ACD/IUPAC Name]
1-(3,4-Diméthoxyphényl)-3-(1-éthyl-3,5-diméthyl-1H-pyrazol-4-yl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(3,4-dimethoxyphenyl)-N'-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)- [ACD/Index Name]
[(3,4-dimethoxyphenyl)amino][(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]methane-1-thione
1-(3,4-Dimethoxy-phenyl)-3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-thiourea
1-(3,4-dimethoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea
957310-53-1 [RN]
MFCD05991250
N-(3,4-dimethoxyphenyl)-N'-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)thiourea

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

ZINC00611560 [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: 447.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 224.2±31.5 °C
    Index of Refraction: 1.594
    Molar Refractivity: 93.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 45.60
    ACD/KOC (pH 5.5): 535.34
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 45.78
    ACD/KOC (pH 7.4): 537.41
    Polar Surface Area: 92 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 38.4±7.0 dyne/cm
    Molar Volume: 275.4±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-009  (Modified Grain method)
    Subcooled liquid VP: 3.74E-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):  18.83
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.570E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -9.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1716
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1400  (months      )
   Biowin4 (Primary Survey Model) :   3.5878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3925
   Biowin6 (MITI Non-Linear Model):   0.1057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6183
 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):  4.99E-005 Pa (3.74E-007 mm Hg)
  Log Koa (Koawin est  ): 12.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0602 
       Octanol/air (Koa) model:  1.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.685 
       Mackay model           :  0.828 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.0325 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  219.1
      Log Koc:  2.341 

 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 = 1.654 (BCF = 45.08)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.69E+008  hours   (1.121E+007 days)
    Half-Life from Model Lake : 2.935E+009  hours   (1.223E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       8.06e-005       1.26         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.302           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


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