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Search term: MF = 'C_{17}H_{22}N_{4}S'
ChemSpider 2D Image | 1-Cyclopropyl-3-[3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazol-4-yl]thiourea | C17H22N4S

1-Cyclopropyl-3-[3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazol-4-yl]thiourea

  • Molecular FormulaC17H22N4S
  • Average mass314.448 Da
  • Monoisotopic mass314.156525 Da
  • ChemSpider ID12660102

More details:

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

1-Cyclopropyl-3-[3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazol-4-yl]thioharnstoff [German] [ACD/IUPAC Name]
1-Cyclopropyl-3-[3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazol-4-yl]thiourea [ACD/IUPAC Name]
1-Cyclopropyl-3-[3,5-diméthyl-1-(4-méthylbenzyl)-1H-pyrazol-4-yl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-cyclopropyl-N'-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrazol-4-yl]- [ACD/Index Name]
({3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl}amino)(cyclopropylamino)methane-1-thione
1-Cyclopropyl-3-[3,5-dimethyl-1-(4-methyl-benzyl)-1H-pyrazol-4-yl]-thiourea
MFCD06061842
N-cyclopropyl-N'-[3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazol-4-yl]thiourea

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

Density: 1.2±0.1 g/cm3
Boiling Point: 460.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.2±31.5 °C
Index of Refraction: 1.662
Molar Refractivity: 93.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 154.85
ACD/KOC (pH 5.5): 1284.52
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 155.35
ACD/KOC (pH 7.4): 1288.66
Polar Surface Area: 74 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 251.7±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-008  (Modified Grain method)
    Subcooled liquid VP: 6.83E-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):  27.9
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.076E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -8.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9720
   Biowin2 (Non-Linear Model)     :   0.9510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2255  (months      )
   Biowin4 (Primary Survey Model) :   3.3939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0567
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4367
 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):  9.11E-005 Pa (6.83E-007 mm Hg)
  Log Koa (Koawin est  ): 12.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0329 
       Octanol/air (Koa) model:  0.385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.543 
       Mackay model           :  0.725 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.1460 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.634 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  359.3
      Log Koc:  2.555 

 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 = 2.516 (BCF = 328)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.399E+006  hours   (1.833E+005 days)
    Half-Life from Model Lake : 4.799E+007  hours   (2E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.00271         2.4          1000       
   Water     8.44            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  3.92            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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