ChemSpider 2D Image | 2T880R8S46 | C15H18ClN3O

2T880R8S46

  • Molecular FormulaC15H18ClN3O
  • Average mass291.776 Da
  • Monoisotopic mass291.113831 Da
  • ChemSpider ID4941263
  • 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

(1E,3S)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-1-penten-3-ol [ACD/IUPAC Name]
(1E,3S)-1-(4-Chlorophényl)-4,4-diméthyl-2-(1H-1,2,4-triazol-1-yl)-1-pentén-3-ol [French] [ACD/IUPAC Name]
(1E,3S)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol
(1E,3S)-1-(4-Chlorphenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-1-penten-3-ol [German] [ACD/IUPAC Name]
(1E,3S)-1-(4-Chlorphenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol
(E)-(+)-(S)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-pent-1-ene-3-ol
[S-(E)]-β-[(4-Chlorophenyl)methylene]-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol
1H-1,2,4-Triazole-1-ethanol, β-((4-chlorophenyl)methylene)-α-(1,1-dimethylethyl)-, (S-(E))-
1H-1,2,4-Triazole-1-ethanol, β-[(4-chlorophenyl)methylene]-α-(1,1-dimethylethyl)-, (αS,βE)- [ACD/Index Name]
2T880R8S46
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  • Miscellaneous
    • Chemical Class:

      A (1<stereo>E</stereo>)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1<element>H</element>-1,2,4-triazol-1-yl)pent-1-en-3-ol that has <stereo>S</stereo> configuration at the chiral centre. It is the enantiomer of (<stereo>R</stereo>)-uniconazole; the fungicide and plant growth retardant uniconazole is the racemic mixture comprising (<stereo>R</stereo>)-uniconazole and uniconazole-P. ChEBI CHEBI:81785

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

Density: 1.2±0.1 g/cm3
Boiling Point: 474.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 240.8±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: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 248.03
ACD/KOC (pH 5.5): 1800.87
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 248.24
ACD/KOC (pH 7.4): 1802.40
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) =  3.28
    Log Kow (Exper. database match) =  3.67
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-008  (Modified Grain method)
    MP  (exp database):  153 deg C
    VP  (exp database):  6.68E-05 mm Hg at 20 deg C
    Subcooled liquid VP: 0.00123 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):  10.06
       log Kow used: 3.67 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8.41 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)
     Water Sol (Exper. database match) =  8.41 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  784.45 mg/L
    Wat Sol (Exper. database match) =  8.41
       Exper. Ref:  TOMLIN,C (1997)
    Wat Sol (Exper. database match) =  8.41
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.82E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.343E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (exp database)
  Log Kaw used:  -3.904  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4010
   Biowin2 (Non-Linear Model)     :   0.0229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2374  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0851
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8183
 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):  0.164 Pa (0.00123 mm Hg)
  Log Koa (Koawin est  ): 7.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-005 
       Octanol/air (Koa) model:  9.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00066 
       Mackay model           :  0.00146 
       Octanol/air (Koa) model:  0.000736 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.2831 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.319 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): 0.00106 (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 = 1.476 (BCF = 29.92)
       log Kow used: 3.67 (expkow database)

 Volatilization from Water:
    Henry LC:  1.82E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      551.2  hours   (22.97 days)
    Half-Life from Model Lake :       6157  hours   (256.5 days)

 Removal In Wastewater Treatment:
    Total removal:              17.59  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.28  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00718         0.158        1000       
   Water     17.7            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  1.91            8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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