ChemSpider 2D Image | 4-Chloro-N-{2-[(cyclopropylcarbamothioyl)amino]ethyl}-1,5-dimethyl-1H-pyrazole-3-carboxamide | C12H18ClN5OS

4-Chloro-N-{2-[(cyclopropylcarbamothioyl)amino]ethyl}-1,5-dimethyl-1H-pyrazole-3-carboxamide

  • Molecular FormulaC12H18ClN5OS
  • Average mass315.822 Da
  • Monoisotopic mass315.092072 Da
  • ChemSpider ID12544520

More details:

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

1H-Pyrazole-3-carboxamide, 4-chloro-N-[2-[[(cyclopropylamino)thioxomethyl]amino]ethyl]-1,5-dimethyl- [ACD/Index Name]
4-Chlor-N-{2-[(cyclopropylcarbamothioyl)amino]ethyl}-1,5-dimethyl-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
4-Chloro-N-{2-[(cyclopropylcarbamothioyl)amino]ethyl}-1,5-dimethyl-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
4-Chloro-N-{2-[(cyclopropylcarbamothioyl)amino]éthyl}-1,5-diméthyl-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
(4-chloro-1,5-dimethylpyrazol-3-yl)-N-(2-{[(cyclopropylamino)thioxomethyl]amino}ethyl)carboxamide
4-Chloro-1,5-dimethyl-1H-pyrazole-3-carboxylic acid [2-(3-cyclopropyl-thioureido)-ethyl]-amide

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.693
Molar Refractivity: 81.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 37.40
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 37.40
Polar Surface Area: 103 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 212.0±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-010  (Modified Grain method)
    Subcooled liquid VP: 5.97E-008 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):  331.5
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1449.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.975E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -13.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8897
   Biowin2 (Non-Linear Model)     :   0.9219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1114  (months      )
   Biowin4 (Primary Survey Model) :   3.5691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2246
   Biowin6 (MITI Non-Linear Model):   0.0290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3019
 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):  7.96E-006 Pa (5.97E-008 mm Hg)
  Log Koa (Koawin est  ): 15.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.377 
       Octanol/air (Koa) model:  520 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.7686 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.47
      Log Koc:  1.332 

 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 = 0.631 (BCF = 4.271)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.678E+012  hours   (6.992E+010 days)
    Half-Life from Model Lake : 1.831E+013  hours   (7.628E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.08e-007       1.4          1000       
   Water     29.3            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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