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ChemSpider 2D Image | 1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]thiourea | C17H24N4O2S

1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]thiourea

  • Molecular FormulaC17H24N4O2S
  • Average mass348.463 Da
  • Monoisotopic mass348.161987 Da
  • ChemSpider ID841247

More details:






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

1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]thioharnstoff [German] [ACD/IUPAC Name]
1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]thiourea [ACD/IUPAC Name]
1-[2-(3,4-Diméthoxyphényl)éthyl]-3-[(1,5-diméthyl-1H-pyrazol-3-yl)méthyl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]- [ACD/Index Name]
{[2-(3,4-dimethoxyphenyl)ethyl]amino}{[(1,5-dimethylpyrazol-3-yl)methyl]amino}methane-1-thione
1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-3-(1,5-dimethyl-1H-pyrazol-3-ylmethyl)-thiourea
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
957310-77-9 [RN]
MFCD05990862
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]thiourea

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

ZINC00611032 [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: 507.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 260.7±32.9 °C
    Index of Refraction: 1.587
    Molar Refractivity: 98.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 20.24
    ACD/KOC (pH 5.5): 299.55
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.24
    ACD/KOC (pH 7.4): 299.66
    Polar Surface Area: 92 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 39.2±7.0 dyne/cm
    Molar Volume: 292.4±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) =  2.33
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  466.37  (Adapted Stein & Brown method)
        Melting Pt (deg C):  196.89  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.98E-009  (Modified Grain method)
        Subcooled liquid VP: 1.92E-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):  655.3
           log Kow used: 2.33 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.1574 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.72E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.085E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.33  (KowWin est)
      Log Kaw used:  -10.818  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.148
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1650
       Biowin2 (Non-Linear Model)     :   0.9983
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1090  (months      )
       Biowin4 (Primary Survey Model) :   3.5676  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2061
       Biowin6 (MITI Non-Linear Model):   0.0485
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4711
     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):  2.56E-005 Pa (1.92E-007 mm Hg)
      Log Koa (Koawin est  ): 13.148
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.117 
           Octanol/air (Koa) model:  3.45 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.809 
           Mackay model           :  0.904 
           Octanol/air (Koa) model:  0.996 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 348.4503 E-12 cm3/molecule-sec
          Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    22.101 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1424
          Log Koc:  3.153 
    
     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 = 1.097 (BCF = 12.5)
           log Kow used: 2.33 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.938E+009  hours   (1.224E+008 days)
        Half-Life from Model Lake : 3.205E+010  hours   (1.335E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.69  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.60  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       1.61e-005       0.737        1000       
       Water     17              1.44e+003    1000       
       Soil      82.9            2.88e+003    1000       
       Sediment  0.108           1.3e+004     0          
         Persistence Time: 2.22e+003 hr
    
    
    
    
                        

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