ChemSpider 2D Image | 1-{1-[(1-Ethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-4-yl}-3-(4-nitrophenyl)thiourea | C16H17N7O2S

1-{1-[(1-Ethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-4-yl}-3-(4-nitrophenyl)thiourea

  • Molecular FormulaC16H17N7O2S
  • Average mass371.417 Da
  • Monoisotopic mass371.116455 Da
  • ChemSpider ID12537509

More details:

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

1-{1-[(1-Ethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-4-yl}-3-(4-nitrophenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-{1-[(1-Ethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-4-yl}-3-(4-nitrophenyl)thiourea [ACD/IUPAC Name]
1-{1-[(1-Éthyl-1H-pyrazol-4-yl)méthyl]-1H-pyrazol-4-yl}-3-(4-nitrophényl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-4-yl]-N'-(4-nitrophenyl)- [ACD/Index Name]
({1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl}amino)[(4-nitrophenyl)amino]methane-1-thione
1-[1-(1-Ethyl-1H-pyrazol-4-ylmethyl)-1H-pyrazol-4-yl]-3-(4-nitro-phenyl)-thiourea
3-{1-[(1-ETHYL-1H-PYRAZOL-4-YL)METHYL]-1H-PYRAZOL-4-YL}-1-(4-NITROPHENYL)THIOUREA
3-{1-[(1-ETHYLPYRAZOL-4-YL)METHYL]PYRAZOL-4-YL}-1-(4-NITROPHENYL)THIOUREA

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

Density: 1.4±0.1 g/cm3
Boiling Point: 593.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 312.7±32.9 °C
Index of Refraction: 1.716
Molar Refractivity: 101.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.92
ACD/KOC (pH 5.5): 252.28
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.92
ACD/KOC (pH 7.4): 252.30
Polar Surface Area: 138 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 61.1±7.0 dyne/cm
Molar Volume: 258.2±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-011  (Modified Grain method)
    Subcooled liquid VP: 4.26E-009 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):  14.95
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.349E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -12.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4758
   Biowin2 (Non-Linear Model)     :   0.1108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1546  (months      )
   Biowin4 (Primary Survey Model) :   3.4089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3939
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7702
 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):  5.68E-007 Pa (4.26E-009 mm Hg)
  Log Koa (Koawin est  ): 15.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28 
       Octanol/air (Koa) model:  399 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0353 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  702.2
      Log Koc:  2.846 

 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 = 1.191 (BCF = 15.53)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.6E+011  hours   (1.083E+010 days)
    Half-Life from Model Lake : 2.836E+012  hours   (1.182E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       7.96e-006       1.27         1000       
   Water     15.2            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.121           1.3e+004     0          
     Persistence Time: 2.33e+003 hr

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