ChemSpider 2D Image | Diniconazole M | C15H17Cl2N3O

Diniconazole M

  • Molecular FormulaC15H17Cl2N3O
  • Average mass326.221 Da
  • Monoisotopic mass325.074860 Da
  • ChemSpider ID4944980

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-Diniconazole
(1E,3S)-1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-1-penten-3-ol [ACD/IUPAC Name]
(1E,3S)-1-(2,4-Dichlorophényl)-4,4-diméthyl-2-(1H-1,2,4-triazol-1-yl)-1-pentén-3-ol [French] [ACD/IUPAC Name]
(1E,3S)-1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol
(1E,3S)-1-(2,4-Dichlorphenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-1-penten-3-ol [German] [ACD/IUPAC Name]
(E)-(S)-1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol
(E)-(S)-b-[(2,4-Dichlorophenyl)methylene]-a-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol
1H-1,2,4-Triazole-1-ethanol, β-[(2,4-dichlorophenyl)methylene]-α-(1,1-dimethylethyl)-, (αS,βE)- [ACD/Index Name]
83657-19-6 [RN]
Diniconazole (+)-form
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HZM0U4P0K9 [DBID]
UNII:HZM0U4P0K9 [DBID]
UNII-HZM0U4P0K9 [DBID]
UNII-X82HVO1N83 [DBID]
  • Miscellaneous

    • Chemical Class:

      A (1<stereo>E</stereo>)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol that is the (<stereo>S</stereo>)-enantiomer of diniconazole. ChEBI CHEBI:83906
      A (1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol that is the (S)-enantiomer of diniconazole. ChEBI CHEBI:83906

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

Density: 1.3±0.1 g/cm3
Boiling Point: 501.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 256.8±32.9 °C
Index of Refraction: 1.592
Molar Refractivity: 86.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 650.23
ACD/KOC (pH 5.5): 3590.32
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 650.55
ACD/KOC (pH 7.4): 3592.07
Polar Surface Area: 51 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 42.4±7.0 dyne/cm
Molar Volume: 256.0±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) =  3.92
    Log Kow (Exper. database match) =  4.30
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-009  (Modified Grain method)
    MP  (exp database):  148-149 deg C
    VP  (exp database):  3.68E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000606 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):  1.83
       log Kow used: 4.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  178.29 mg/L
    Wat Sol (Exper. database match) =  4.00
       Exper. Ref:  TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.97E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (exp database)
  Log Kaw used:  -4.790  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2022
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0129  (months      )
   Biowin4 (Primary Survey Model) :   3.0224  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0194
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1252
 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):  0.0808 Pa (0.000606 mm Hg)
  Log Koa (Koawin est  ): 9.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-005 
       Octanol/air (Koa) model:  0.000302 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00134 
       Mackay model           :  0.00296 
       Octanol/air (Koa) model:  0.0236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.9007 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.325 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.00215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.032E+004
      Log Koc:  4.308 

 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 = 1.961 (BCF = 91.41)
       log Kow used: 4.30 (expkow database)

 Volatilization from Water:
    Henry LC:  3.97E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       2666  hours   (111.1 days)
    Half-Life from Model Lake : 2.923E+004  hours   (1218 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.82  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00435         0.158        1000       
   Water     12.6            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  7.79            1.3e+004     0          
     Persistence Time: 1.74e+003 hr

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