ChemSpider 2D Image | Bitertanol | C20H23N3O2

Bitertanol

  • Molecular FormulaC20H23N3O2
  • Average mass337.415 Da
  • Monoisotopic mass337.179016 Da
  • ChemSpider ID82759

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1-(4-Biphenylyloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol [ACD/IUPAC Name]
1-(4-Biphenylyloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol [German] [ACD/IUPAC Name]
1-(4-Biphénylyloxy)-3,3-diméthyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol [French] [ACD/IUPAC Name]
1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
1-(Biphenyl-4-yloxy)-3,3-dimethyl-1(1H-1,2,4-triazol-1-yl)butan-2-ol
1-(Biphenyl-4-yloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
1H-1,2,4-Triazole-1-ethanol, β-([1,1'-biphenyl]-4-yloxy)-α-(1,1-dimethylethyl)-
1H-1,2,4-Triazole-1-ethanol, β-([1,1'-biphenyl]-4-yloxy)-α-(1,1-dimethylethyl)- [ACD/Index Name]
259-513-5 [EINECS]
55179-31-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45349_RIEDEL [DBID]
BRN 0620948 [DBID]
C11258 [DBID]
E17H8D2V0L [DBID]
KWG 0599 [DBID]
WBV89H756I [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • 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 O-1 by a biphenyl-4-yl group. ChEBI CHEBI:83851
  • Gas Chromatography
    • Retention Index (Kovats):

      2699 (estimated with error: 89) NIST Spectra mainlib_291670, replib_214105, replib_289931, replib_366431
    • Retention Index (Normal Alkane):

      2598 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 55179312; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri
      2607.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 55179312; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri
      2619.9 (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: 55179312; 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
      2631.2 (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: 55179312; 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
      2629.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 190 0C (14 min) ^ 20 0C/min -> 230 0C (7 min) ^ 20 0C/min -> 250 0C (5 min); CAS no: 55179312; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Sannino, A.; Bandini, M.; Bolzoni, L., Multiresidue determination of 19 fungicides in processed fruits and vegetables by capillary gas chromatography after gel permeation chromatography, J. AOAC Int., 82(5), 1999, 1229-1238.) NIST Spectra nist ri
      2642 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 50 C(2min) => 20C/min => 150C => 6C/min => 280C (30min); CAS no: 55179312; Active phase: NB-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tamura, Y.; Nagayama, T.; Kobayashi, M.; Hiashimoto, T.; Haneishi, N.; Ito, M.; Tomomatsu, T., Simultaneous determination of organonitrogen and carbamate pescticides in foods by an internal standard method based on retention indices in dual-column gas chromatography, Shokuhin Eiseigaku Zasshi, 39(3), 1998, 225-232.) NIST Spectra nist ri
      2649.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 50 C(2min) => 20C/min => 150C => 6C/min => 280C (30min); CAS no: 55179312; Active phase: NB-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tamura, Y.; Nagayama, T.; Kobayashi, M.; Hiashimoto, T.; Haneishi, N.; Ito, M.; Tomomatsu, T., Simultaneous determination of organonitrogen and carbamate pescticides in foods by an internal standard method based on retention indices in dual-column gas chromatography, Shokuhin Eiseigaku Zasshi, 39(3), 1998, 225-232.) NIST Spectra nist ri
      2635.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 85 0C (1 min) ^ 40 0C/min -> 150 0C (2 min) ^ 10 0C/min -> 280 0C (20 min); CAS no: 55179312; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Holland, P.T.; McNaughton, D.E.; Malcolm, C.P., Multiresidue analysis of pesticides in wines by solid-phase extraction, J. AOAC Int., 77(1), 1994, 79-86.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 541.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 281.2±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 99.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 565.19
ACD/KOC (pH 5.5): 3247.25
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 565.66
ACD/KOC (pH 7.4): 3250.00
Polar Surface Area: 60 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 295.7±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) =  4.07
    Log Kow (Exper. database match) =  4.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-010  (Modified Grain method)
    MP  (exp database):  138.6 deg C
    VP  (exp database):  1.65E-12 mm Hg at 20 deg C
    Subcooled liquid VP: 2.19E-011 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):  2.066
       log Kow used: 4.16 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5 mg/L (20 deg C)
        Exper. Ref:  MERCK INDEX (1996)
     Water Sol (Exper. database match) =  2.7 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.157 mg/L
    Wat Sol (Exper. database match) =  5.00
       Exper. Ref:  MERCK INDEX (1996)
    Wat Sol (Exper. database match) =  2.70
       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 :   1.63E-012  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.71E-13  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.030E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (exp database)
  Log Kaw used:  -10.955  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  15.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8217
   Biowin2 (Non-Linear Model)     :   0.8401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3652  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1226
   Biowin6 (MITI Non-Linear Model):   0.0353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5893
 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):  2.92E-009 Pa (2.19E-011 mm Hg)
  Log Koa (Koawin est  ): 15.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+003 
       Octanol/air (Koa) model:  320 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3200 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.52E+004
      Log Koc:  4.814 

 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 = 1.853 (BCF = 71.32)
       log Kow used: 4.16 (expkow database)

 Volatilization from Water:
    Henry LC:  2.71E-013 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.969E+009  hours   (1.654E+008 days)
    Half-Life from Model Lake : 4.329E+010  hours   (1.804E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.000248        5.79         1000       
   Water     10.7            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.67            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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