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ChemSpider 2D Image | 616470 | C14H18ClN3O2

616470

  • Molecular FormulaC14H18ClN3O2
  • Average mass295.765 Da
  • Monoisotopic mass295.108765 Da
  • ChemSpider ID37749

More details:



Featured data source



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

1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol [ACD/IUPAC Name]
1-(4-Chlorophénoxy)-3,3-diméthyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol [French] [ACD/IUPAC Name]
1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
1-(4-Chlorphenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol [German] [ACD/IUPAC Name]
1-(4-Chlorphenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
1H-1,2,4-Triazole-1-ethanol, β-(4-chlorophenoxy)-α-(1,1-dimethylethyl)- [ACD/Index Name]
1H-1,2,4-Triazole-1-ethanol, β-(4-chlorophenoxy)-α-(1,1-dimethylethyl)-, (R*,S*)-(±)-
259-537-6 [EINECS]
55219-65-3 [RN]
616470
More...

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

NFR7MRD9NM [DBID]
UNII:NFR7MRD9NM [DBID]
. [DBID]
46138_RIEDEL [DBID]
46369_RIEDEL [DBID]
8K00O8K07F [DBID]
AIDS208297 [DBID]
AIDS-208297 [DBID]
C11127 [DBID]
Caswell No. 074A [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Ether; Synthetic Compound; Fungicide Toxin, Toxin-Target Database T3D4544
    • Safety:

      20/22 52/53 LKT Labs [T6831]
      GHS07 Biosynth W-105579
      H302 H332 LKT Labs [T6831]
      H302; H332 Biosynth W-105579
      None LKT Labs [T6831]
      Warning Biosynth W-105579
      Xn LKT Labs [T6831]
    • Chemical Class:

      A member of the class of triazoles that is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butane-1,2-diol substituted at position O1 by a 4-chlorophenyl group. A fungicide for cereals, beet and brassicas used to control a range of diseases including powdery mildew, rusts, bunts and smuts. ChEBI CHEBI:9666
  • Gas Chromatography
    • Retention Index (Kovats):

      2192 (estimated with error: 89) NIST Spectra mainlib_245247, replib_66583, replib_334656, replib_290208, replib_378679
    • Retention Index (Normal Alkane):

      2078.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 5519653; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      2087.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 5519653; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 465.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 235.3±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 78.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 121.97
ACD/KOC (pH 5.5): 1083.60
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 122.04
ACD/KOC (pH 7.4): 1084.23
Polar Surface Area: 60 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 42.4±7.0 dyne/cm
Molar Volume: 237.1±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) =  2.95
    Log Kow (Exper. database match) =  2.90
       Exper. Ref:  Baker,EA et al. (1992)
    Log Kow (Exper. database match) =  3.28
       Exper. Ref:  Tomlin,C (1997)
    Log Kow (Exper. database match) =  3.08
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-008  (Modified Grain method)
    MP  (exp database):  138.2 deg C
    VP  (exp database):  4.50E-09 mm Hg at 20 deg C
    Subcooled liquid VP: 5.93E-008 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):  30.44
       log Kow used: 3.08 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  120 mg/L (20 deg C)
        Exper. Ref:  MERCK INDEX (1996)
     Water Sol (Exper. database match) =  33 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)
     Water Sol (Exper. database match) =  62 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1991.2 mg/L
    Wat Sol (Exper. database match) =  120.00
       Exper. Ref:  MERCK INDEX (1996)
    Wat Sol (Exper. database match) =  33.00
       Exper. Ref:  TOMLIN,C (1997)
    Wat Sol (Exper. database match) =  62.00
       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 :   1.58E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.28E-12  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.193E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (exp database)
  Log Kaw used:  -8.937  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  12.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5310
   Biowin2 (Non-Linear Model)     :   0.1731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2287  (months      )
   Biowin4 (Primary Survey Model) :   3.3088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2116
   Biowin6 (MITI Non-Linear Model):   0.0509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7326
 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):  7.91E-006 Pa (5.93E-008 mm Hg)
  Log Koa (Koawin est  ): 12.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.379 
       Octanol/air (Koa) model:  0.255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.8488 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2795
      Log Koc:  3.446 

 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 = 1.022 (BCF = 10.51)
       log Kow used: 3.08 (expkow database)

 Volatilization from Water:
    Henry LC:  1.28E-012 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 7.866E+008  hours   (3.278E+007 days)
    Half-Life from Model Lake : 8.582E+009  hours   (3.576E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       1.61e-005       8.06         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr




                    

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