ChemSpider 2D Image | myclobutanil [ANSI] | C15H17ClN4

myclobutanil [ANSI]

  • Molecular FormulaC15H17ClN4
  • Average mass288.775 Da
  • Monoisotopic mass288.114166 Da
  • ChemSpider ID9252226

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile [ACD/IUPAC Name]
(2R)-2-(4-Chlorophényl)-2-(1H-1,2,4-triazol-1-ylméthyl)hexanenitrile [French] [ACD/IUPAC Name]
(2R)-2-(4-Chlorphenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexannitril [German] [ACD/IUPAC Name]
(R)-2-[(1H-1,2,4-Triazol-1-yl)methyl]-2-(4-chlorophenyl)hexanenitrile [ACD/IUPAC Name]
(R)-myclobutanil
(αR)-α-Butyl-α-(4-chlorophenyl)-1H-1,2,4-triazole-1-propanenitrile
1H-1,2,4-Triazole-1-propanenitrile, α-butyl-α-(4-chlorophenyl)-, (αR)- [ACD/Index Name]
24694089 [Beilstein]
myclobutanil [ANSI] [BSI] [ISO]
T5NN DNJ A1C4&CN&R DG &&R Form [WLN]
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  • Miscellaneous

    • Chemical Class:

      A 2-(4-chlorophenyl)-2-(1<element>H</element>-1,2,4-triazol-1-ylmethyl)hexanenitrile that has <stereo>R</stereo> configuration. ChEBI CHEBI:83730
      A 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile that has R configuration. ChEBI CHEBI:83730

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

Density: 1.2±0.1 g/cm3
Boiling Point: 465.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.2±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 83.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 157.18
ACD/KOC (pH 5.5): 1299.24
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 157.30
ACD/KOC (pH 7.4): 1300.27
Polar Surface Area: 55 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 247.9±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) =  3.50
    Log Kow (Exper. database match) =  2.94
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-006  (Modified Grain method)
    MP  (exp database):  65.5 deg C
    BP  (exp database):  205 @ 1 mm Hg deg C
    VP  (exp database):  1.60E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 4.02E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  23.9
       log Kow used: 2.94 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  142 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.244 mg/L
    Wat Sol (Exper. database match) =  142.00
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.28E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.704E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (exp database)
  Log Kaw used:  -6.757  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6591
   Biowin2 (Non-Linear Model)     :   0.8398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2458
   Biowin6 (MITI Non-Linear Model):   0.0503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7663
 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):  0.000536 Pa (4.02E-006 mm Hg)
  Log Koa (Koawin est  ): 9.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0056 
       Octanol/air (Koa) model:  0.00122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.168 
       Mackay model           :  0.309 
       Octanol/air (Koa) model:  0.089 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0365 E-12 cm3/molecule-sec
      Half-Life =     1.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.241 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.143E+005
      Log Koc:  5.058 

 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 = 1.564 (BCF = 36.63)
       log Kow used: 2.94 (expkow database)

 Volatilization from Water:
    Henry LC:  4.28E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.325E+005  hours   (9686 days)
    Half-Life from Model Lake : 2.536E+006  hours   (1.057E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.0323          36.5         1000       
   Water     13.3            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.265           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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