ChemSpider 2D Image | Tebufenpyrad | C18H24ClN3O

Tebufenpyrad

  • Molecular FormulaC18H24ClN3O
  • Average mass333.856 Da
  • Monoisotopic mass333.160797 Da
  • ChemSpider ID77872

More details:

Featured data source
The Merck Index Online

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

119168-77-3 [RN]
1H-Pyrazole-5-carboxamide, 4-chloro-N-[[4-(1,1-dimethylethyl)phenyl]methyl]-3-ethyl-1-methyl- [ACD/Index Name]
4-Chlor-3-ethyl-1-methyl-N-[4-(2-methyl-2-propanyl)benzyl]-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
4-Chloro-3-ethyl-1-methyl-N-[4-(2-methyl-2-propanyl)benzyl]-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
4-Chloro-3-éthyl-1-méthyl-N-[4-(2-méthyl-2-propanyl)benzyl]-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
4-Chloro-N-[[4-(1,1-dimethylethyl)phenyl]methyl]-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
8636471 [Beilstein]
IRU3P7ZB3F
T5NNJ A1 C2 DG EVM1R DX1&1&1 [WLN]
Tebufenpyrad [BSI] [ISO] [Wiki]
More...

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

46438_RIEDEL [DBID]
AC 801757 [DBID]
C11126 [DBID]
HSDB 7271 [DBID]
MK 239 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 468.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.1±28.7 °C
Index of Refraction: 1.565
Molar Refractivity: 95.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1330.44
ACD/KOC (pH 5.5): 5994.52
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1330.44
ACD/KOC (pH 7.4): 5994.51
Polar Surface Area: 47 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 37.4±7.0 dyne/cm
Molar Volume: 293.2±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) =  5.76
    Log Kow (Exper. database match) =  4.61
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-008  (Modified Grain method)
    MP  (exp database):  61.5 deg C
    Subcooled liquid VP: 1.2E-007 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):  0.8956
       log Kow used: 4.61 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.6 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3883 mg/L
    Wat Sol (Exper. database match) =  2.60
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.693E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (exp database)
  Log Kaw used:  -9.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4871
   Biowin2 (Non-Linear Model)     :   0.0995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9136  (months      )
   Biowin4 (Primary Survey Model) :   3.1842  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1572
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3770
 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):  1.6E-005 Pa (1.2E-007 mm Hg)
  Log Koa (Koawin est  ): 13.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  15.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.871 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.8810 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.427 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.103E+004
      Log Koc:  4.042 

 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 = 2.850 (BCF = 707.5)
       log Kow used: 4.61 (expkow database)

 Volatilization from Water:
    Henry LC:  1.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.645E+007  hours   (2.769E+006 days)
    Half-Life from Model Lake : 7.249E+008  hours   (3.02E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       9.04e-005       4.86         1000       
   Water     7.42            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.44            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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