ChemSpider 2D Image | 1-[2-(4-Chloro-1H-pyrazol-1-yl)ethyl]-3-(2-phenylethyl)thiourea | C14H17ClN4S

1-[2-(4-Chloro-1H-pyrazol-1-yl)ethyl]-3-(2-phenylethyl)thiourea

  • Molecular FormulaC14H17ClN4S
  • Average mass308.830 Da
  • Monoisotopic mass308.086243 Da
  • ChemSpider ID840358

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

1-[2-(4-Chlor-1H-pyrazol-1-yl)ethyl]-3-(2-phenylethyl)thioharnstoff [German] [ACD/IUPAC Name]
1-[2-(4-Chloro-1H-pyrazol-1-yl)ethyl]-3-(2-phenylethyl)thiourea [ACD/IUPAC Name]
1-[2-(4-Chloro-1H-pyrazol-1-yl)éthyl]-3-(2-phényléthyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-N'-(2-phenylethyl)- [ACD/Index Name]
{[2-(4-chloropyrazolyl)ethyl]amino}[(2-phenylethyl)amino]methane-1-thione
1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2-phenylethyl)thiourea
1-[2-(4-Chloro-pyrazol-1-yl)-ethyl]-3-phenethyl-thiourea
3-[2-(4-CHLORO-1H-PYRAZOL-1-YL)ETHYL]-1-(2-PHENYLETHYL)THIOUREA
3-[2-(4-CHLOROPYRAZOL-1-YL)ETHYL]-1-(2-PHENYLETHYL)THIOUREA
896586-39-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00609772 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 465.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.0±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 87.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.05
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 73.86
    ACD/KOC (pH 5.5): 756.89
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.87
    ACD/KOC (pH 7.4): 756.91
    Polar Surface Area: 74 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 243.9±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-008  (Modified Grain method)
    Subcooled liquid VP: 1.91E-006 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):  518
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.836E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -8.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8110
   Biowin2 (Non-Linear Model)     :   0.8423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2030  (months      )
   Biowin4 (Primary Survey Model) :   3.3786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0762
   Biowin6 (MITI Non-Linear Model):   0.0237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6277
 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):  0.000255 Pa (1.91E-006 mm Hg)
  Log Koa (Koawin est  ): 11.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.0376 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.298 
       Mackay model           :  0.485 
       Octanol/air (Koa) model:  0.75 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.8354 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3071
      Log Koc:  3.487 

 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 = 1.402 (BCF = 25.22)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.199E+007  hours   (4.997E+005 days)
    Half-Life from Model Lake : 1.308E+008  hours   (5.451E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.00071         1.43         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.17            1.3e+004     0          
     Persistence Time: 2.51e+003 hr

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