ChemSpider 2D Image | 1,5-dimethylpyrazol-4-ylthiourea | C6H10N4S

1,5-dimethylpyrazol-4-ylthiourea

  • Molecular FormulaC6H10N4S
  • Average mass170.235 Da
  • Monoisotopic mass170.062622 Da
  • ChemSpider ID5513534

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

(1,5-dimethyl-1H-pyrazol-4-yl)thiourea
1-(1,5-Dimethyl-1H-pyrazol-4-yl)thioharnstoff [German] [ACD/IUPAC Name]
1-(1,5-Dimethyl-1H-pyrazol-4-yl)thiourea [ACD/IUPAC Name]
1-(1,5-Diméthyl-1H-pyrazol-4-yl)thiourée [French] [ACD/IUPAC Name]
1,5-dimethylpyrazol-4-ylthiourea
1004451-60-8 [RN]
N-(1,5-dimethyl-1H-pyrazol-4-yl)thiourea
Thiourea, N-(1,5-dimethyl-1H-pyrazol-4-yl)- [ACD/Index Name]
(1,5-Dimethyl-1 H -pyrazol-4-yl)-thiourea
(1,5-Dimethyl-1H-pyrazol-4-yl)-thiourea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04298904 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 304.9±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.5±3.0 kJ/mol
    Flash Point: 138.2±28.4 °C
    Index of Refraction: 1.672
    Molar Refractivity: 46.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.42
    ACD/LogD (pH 5.5): 0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 27.45
    ACD/LogD (pH 7.4): 0.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 27.47
    Polar Surface Area: 88 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 46.9±7.0 dyne/cm
    Molar Volume: 124.5±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000249  (Modified Grain method)
    Subcooled liquid VP: 0.00151 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):  2.456e+004
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2999.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.271E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -7.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9313
   Biowin2 (Non-Linear Model)     :   0.9794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3824
   Biowin6 (MITI Non-Linear Model):   0.2581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2786
 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):  0.201 Pa (0.00151 mm Hg)
  Log Koa (Koawin est  ): 7.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-005 
       Octanol/air (Koa) model:  5.48E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000538 
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  0.000438 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.2720 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.418E+005  hours   (2.257E+004 days)
    Half-Life from Model Lake :  5.91E+006  hours   (2.463E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0162          1.16         1000       
   Water     46.9            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  0.0911          8.1e+003     0          
     Persistence Time: 883 hr

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