ChemSpider 2D Image | cyproconazole | C15H18ClN3O

cyproconazole

  • Molecular FormulaC15H18ClN3O
  • Average mass291.776 Da
  • Monoisotopic mass291.113831 Da
  • ChemSpider ID77706

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

(2RS,3RS)-2-(4-Chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
1H-1,2,4-Triazole-1-ethanol, α-(4-chlorophenyl)-α-(1-cyclopropylethyl)- [ACD/Index Name]
2-(4-Chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol [ACD/IUPAC Name]
2-(4-Chlorophényl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol [German] [ACD/IUPAC Name]
8396421
94361-06-5 [RN]
Alto [Trade name]
Atemi [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

622B9C3E6T [DBID]
UNII:622B9C3E6T [DBID]
SN 108266 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Amine; Insecticide; Preservative; Synthetic Compound Toxin, Toxin-Target Database T3D4492
    • Safety:

      H302 LKT Labs [C9863]
      R22 LKT Labs [C9863]
      Xn LKT Labs [C9863]
    • Chemical Class:

      A tertiary alcohol that is butan-2-ol substituted by a 4-chlorophenyl group at position 2, a cyclopropyl group at position 3 and a 1<element>H</element>-1,2,4-triazol-1-yl group at position 1. ChEBI CHEBI:83748
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 479.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 243.6±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 79.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.05
ACD/KOC (pH 5.5): 952.41
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.62
ACD/KOC (pH 7.4): 957.72
Polar Surface Area: 51 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 219.9±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) =  3.25
    Log Kow (Exper. database match) =  2.90
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-008  (Modified Grain method)
    MP  (exp database):  107.5 deg C
    BP  (exp database):  > 250 @ 760 mm Hg deg C
    VP  (exp database):  2.59E-07 mm Hg at 20 deg C
    Subcooled liquid VP: 1.7E-006 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  45.74
       log Kow used: 2.90 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  140 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)
     Water Sol (Exper. database match) =  140 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  346.02 mg/L
    Wat Sol (Exper. database match) =  140.00
       Exper. Ref:  TOMLIN,C (1997)
    Wat Sol (Exper. database match) =  140.00
       Exper. Ref:  TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 7.10E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.793E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (exp database)
  Log Kaw used:  -7.537  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2423
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1356  (months      )
   Biowin4 (Primary Survey Model) :   3.1080  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0182
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8930
 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):  0.000227 Pa (1.7E-006 mm Hg)
  Log Koa (Koawin est  ): 10.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  0.00671 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.323 
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  0.349 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7983 E-12 cm3/molecule-sec
      Half-Life =     0.723 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.419 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.603E+004
      Log Koc:  4.205 

 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 = 1.533 (BCF = 34.12)
       log Kow used: 2.90 (expkow database)

 Volatilization from Water:
    Henry LC:  7.1E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.409E+006  hours   (5.869E+004 days)
    Half-Life from Model Lake : 1.537E+007  hours   (6.403E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       0.00632         17.3         1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.225           1.3e+004     0          
     Persistence Time: 2.61e+003 hr




                    

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