ChemSpider 2D Image | Pyriprole | C18H10Cl2F5N5S

Pyriprole

  • Molecular FormulaC18H10Cl2F5N5S
  • Average mass494.268 Da
  • Monoisotopic mass492.995422 Da
  • ChemSpider ID11677344

More details:






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

1-[2,6-Dichlor-4-(trifluormethyl)phenyl]-4-[(difluormethyl)sulfanyl]-5-[(2-pyridinylmethyl)amino]-1H-pyrazol-3-carbonitril [German] [ACD/IUPAC Name]
1-[2,6-Dichlor-4-(trifluormethyl)phenyl]-4-[(difluormethyl)sulfanyl]-5-[(pyridin-2-ylmethyl)amino]-1H-pyrazol-3-carbonitril
1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-4-[(difluoromethyl)sulfanyl]-5-[(2-pyridinylmethyl)amino]-1H-pyrazole-3-carbonitrile [ACD/IUPAC Name]
1-[2,6-Dichloro-4-(trifluorométhyl)phényl]-4-[(difluorométhyl)sulfanyl]-5-[(2-pyridinylméthyl)amino]-1H-pyrazole-3-carbonitrile [French] [ACD/IUPAC Name]
1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-4-[(difluoromethyl)sulfanyl]-5-[(pyridin-2-ylmethyl)amino]-1H-pyrazole-3-carbonitrile
1H-Pyrazole-3-carbonitrile, 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(difluoromethyl)thio]-5-[(2-pyridinylmethyl)amino]- [ACD/Index Name]
394730-71-3 [RN]
Prac-tic [Trade name]
Pyriprole [Wiki]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 517.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 266.9±30.1 °C
Index of Refraction: 1.623
Molar Refractivity: 109.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7375.93
ACD/KOC (pH 5.5): 19911.01
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 8059.19
ACD/KOC (pH 7.4): 21755.44
Polar Surface Area: 92 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 311.3±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-011  (Modified Grain method)
    Subcooled liquid VP: 6.58E-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):  0.4715
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16967 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.704E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -15.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4543
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7492  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3372  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8357
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3510
 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):  8.77E-007 Pa (6.58E-009 mm Hg)
  Log Koa (Koawin est  ): 20.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42 
       Octanol/air (Koa) model:  9.79E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8312 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.376E+005
      Log Koc:  5.805 

 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 = 3.135 (BCF = 1364)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.225E+014  hours   (9.271E+012 days)
    Half-Life from Model Lake : 2.427E+015  hours   (1.011E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       1.7e-009        5.6          1000       
   Water     2.94            4.32e+003    1000       
   Soil      83.4            8.64e+003    1000       
   Sediment  13.6            3.89e+004    0          
     Persistence Time: 9.42e+003 hr




                    

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