Found 926 results

Search term: MF = 'C_{16}H_{17}ClN_{4}OS'
ChemSpider 2D Image | 1-(2-Chlorobenzyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3,5-dimethyl-1H-pyrazole-4-carboxamide | C16H17ClN4OS

1-(2-Chlorobenzyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3,5-dimethyl-1H-pyrazole-4-carboxamide

  • Molecular FormulaC16H17ClN4OS
  • Average mass348.850 Da
  • Monoisotopic mass348.081146 Da
  • ChemSpider ID1595714

More details:

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

1-(2-Chlorbenzyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3,5-dimethyl-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
1-(2-Chlorobenzyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3,5-dimethyl-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
1-(2-Chlorobenzyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3,5-diméthyl-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxamide, 1-[(2-chlorophenyl)methyl]-N-(4,5-dihydro-2-thiazolyl)-3,5-dimethyl- [ACD/Index Name]

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

MLS000053273 [DBID]
SMR000067603 [DBID]
ZINC02665068 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.685
Molar Refractivity: 94.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.18
ACD/KOC (pH 5.5): 548.60
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.66
ACD/KOC (pH 7.4): 609.75
Polar Surface Area: 85 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 248.9±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-011  (Modified Grain method)
    Subcooled liquid VP: 7.61E-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):  0.7874
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.387E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -13.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7185
   Biowin2 (Non-Linear Model)     :   0.4713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0177  (months      )
   Biowin4 (Primary Survey Model) :   3.2475  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0933
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5067
 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):  1.01E-006 Pa (7.61E-009 mm Hg)
  Log Koa (Koawin est  ): 17.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96 
       Octanol/air (Koa) model:  1.39E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.5472 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.638E+004
      Log Koc:  4.214 

 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 = 2.819 (BCF = 659)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.835E+011  hours   (2.848E+010 days)
    Half-Life from Model Lake : 7.456E+012  hours   (3.107E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       1.2e-006        4.88         1000       
   Water     7.51            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  8.72            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

Click to predict properties on the Chemicalize site


Advertisement