ChemSpider 2D Image | PACLOBUTRAZOL | C15H20ClN3O

PACLOBUTRAZOL

  • Molecular FormulaC15H20ClN3O
  • Average mass293.792 Da
  • Monoisotopic mass293.129486 Da
  • ChemSpider ID66322

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(2S,3S)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-3-pentanol [ACD/IUPAC Name]
(2S,3S)-1-(4-Chlorophényl)-4,4-diméthyl-2-(1H-1,2,4-triazol-1-yl)-3-pentanol [French] [ACD/IUPAC Name]
(2S,3S)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol
(2S,3S)-1-(4-Chlorphenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-3-pentanol [German] [ACD/IUPAC Name]
(2S,3S)-1-(4-Chlorphenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol
(R*,R*)-(±)-b-[(4-Chlorophenyl)methyl]-a-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol
1H-1,2,4-Triazole-1-ethanol, β-[(4-chlorophenyl)methyl]-α-(1,1-dimethylethyl)-, (αS,βS)- [ACD/Index Name]
1-tert-Butyl-2-(p-chlorobenzyl)-2-(1,2,4-triazol-1-yl)ethanol
266-325-7 [EINECS]
6PLV42R3ZA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Caswell No. 628C [DBID]
PP 333 [DBID]
66346-05-2; 76738-62-0 [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Amine; Synthetic Compound; Fungicide Toxin, Toxin-Target Database T3D3897

    • Chemical Class:

      A 1-(4-chlorophenyl)-4,4-dimethyl-2-(1<element>H</element>-1,2,4-triazol-1-yl)pentan-3-ol in which both stereocentres have <stereo>S</stereo> configuration. ChEBI CHEBI:139344
      A 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol in which both stereocentres have S configuration. ChEBI CHEBI:139344

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

Density: 1.2±0.1 g/cm3
Boiling Point: 460.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 232.6±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 82.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 213.26
ACD/KOC (pH 5.5): 1615.77
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 213.72
ACD/KOC (pH 7.4): 1619.21
Polar Surface Area: 51 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 41.1±7.0 dyne/cm
Molar Volume: 246.7±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) =  3.36
    Log Kow (Exper. database match) =  3.20
       Exper. Ref:  Baker,EA et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-008  (Modified Grain method)
    MP  (exp database):  165.5 deg C
    VP  (exp database):  7.50E-09 mm Hg at 20 deg C
    Subcooled liquid VP: 1.84E-007 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):  24.68
       log Kow used: 3.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  26 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  364.1 mg/L
    Wat Sol (Exper. database match) =  26.00
       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 :   3.90E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.28E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.616E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (exp database)
  Log Kaw used:  -8.470  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4547
   Biowin2 (Non-Linear Model)     :   0.0389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2163  (months      )
   Biowin4 (Primary Survey Model) :   3.1660  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0335
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0324
 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):  2.45E-005 Pa (1.84E-007 mm Hg)
  Log Koa (Koawin est  ): 11.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  0.902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7694 E-12 cm3/molecule-sec
      Half-Life =     0.638 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.229E+004
      Log Koc:  4.090 

 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 = 1.114 (BCF = 13)
       log Kow used: 3.20 (expkow database)

 Volatilization from Water:
    Henry LC:  8.28E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.212E+007  hours   (5.05E+005 days)
    Half-Life from Model Lake : 1.322E+008  hours   (5.509E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.00168         15.3         1000       
   Water     9.95            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.404           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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