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Search term: MF = 'C_{14}H_{12}ClN_{5}O_{2}S'
ChemSpider 2D Image | 1H-pyrazole-3-carboxamide, 4-chloro-N-(2-mercapto-4-oxo-3(4H)-quinazolinyl)-1,5-dimethyl- | C14H12ClN5O2S

1H-pyrazole-3-carboxamide, 4-chloro-N-(2-mercapto-4-oxo-3(4H)-quinazolinyl)-1,5-dimethyl-

  • Molecular FormulaC14H12ClN5O2S
  • Average mass349.795 Da
  • Monoisotopic mass349.040009 Da
  • ChemSpider ID12530509

More details:

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

1H-Pyrazole-3-carboxamide, 4-chloro-N-(1,4-dihydro-4-oxo-2-thioxo-3(2H)-quinazolinyl)-1,5-dimethyl- [ACD/Index Name]
1H-pyrazole-3-carboxamide, 4-chloro-N-(2-mercapto-4-oxo-3(4H)-quinazolinyl)-1,5-dimethyl-
4-Chlor-1,5-dimethyl-N-(4-oxo-2-thioxo-1,4-dihydro-3(2H)-chinazolinyl)-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
4-Chloro-1,5-dimethyl-N-(4-oxo-2-thioxo-1,4-dihydro-3(2H)-quinazolinyl)-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
4-Chloro-1,5-diméthyl-N-(4-oxo-2-thioxo-1,4-dihydro-3(2H)-quinazolinyl)-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
(4-chloro-1,5-dimethylpyrazol-3-yl)-N-(4-oxo-2-sulfanyl(3-hydroquinazolin-3-yl))carboxamide
4-Chloro-1,5-dimethyl-1H-pyrazole-3-carboxylic acid (2-mercapto-4-oxo-4H-quinazolin-3-yl)-amide
4-chloro-1,5-dimethyl-N-(4-oxo-2-sulfanylquinazolin-3(4H)-yl)-1H-pyrazole-3-carboxamide
4-chloro-N-(2-mercapto-4-oxo-3(4H)-quinazolinyl)-1,5-dimethyl-1H-pyrazole-3-carboxamide

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.756
Molar Refractivity: 89.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.40
ACD/KOC (pH 5.5): 119.03
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.99
Polar Surface Area: 118 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 61.0±7.0 dyne/cm
Molar Volume: 219.0±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-012  (Modified Grain method)
    Subcooled liquid VP: 2.85E-010 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):  446.6
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -13.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4533
   Biowin2 (Non-Linear Model)     :   0.0324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1447  (months      )
   Biowin4 (Primary Survey Model) :   3.1092  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6206
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3993
 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):  3.8E-008 Pa (2.85E-010 mm Hg)
  Log Koa (Koawin est  ): 14.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.9 
       Octanol/air (Koa) model:  200 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.3909 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  847.6
      Log Koc:  2.928 

 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 = 0.331 (BCF = 2.142)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.664E+012  hours   (6.934E+010 days)
    Half-Life from Model Lake : 1.815E+013  hours   (7.564E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       3.35e-005       2.84         1000       
   Water     37.9            1.44e+003    1000       
   Soil      62              2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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