XZ4804000

Molecular FormulaC₁₅H₁₉Cl₂N₃O
Average mass328.237 Da
Monoisotopic mass327.090515 Da
ChemSpider ID48148

More details:

Names and Synonyms
Database ID(s)

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

(2RS,3RS)-1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol

(R*,R*)-(±)-b-[(2,4-Dichlorophenyl)methyl]-a-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol

(R*,R*)-(±)-β-((2,4-Dichlorophenyl)methyl)-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol

1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-3-pentanol [ACD/IUPAC Name]

1-(2,4-Dichlorophényl)-4,4-diméthyl-2-(1H-1,2,4-triazol-1-yl)-3-pentanol [French] [ACD/IUPAC Name]

1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol

1-(2,4-Dichlorphenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-3-pentanol [German] [ACD/IUPAC Name]

1-(2,4-Dichlorphenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol

1H-1,2,4-Triazole-1-ethanol, β-((2,4-dichlorophenyl)methyl)-α-(1,1-dimethylethyl)-

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

PP 296 [DBID]

PP-296 [DBID]

36764_RIEDEL [DBID]

C11235 [DBID]

G0E609666R [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  148 °C Jean-Claude Bradley Open Melting Point Dataset 22775

Gas Chromatography

Retention Index (Kovats):

2396 (estimated with error: 89) NIST Spectra mainlib_245261, replib_378528, replib_117460, replib_289939, replib_366563

Retention Index (Normal Alkane):

Retention Index (Linear):

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

Density:	1.3±0.1 g/cm³
Boiling Point:	484.3±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization:	78.9±3.0 kJ/mol
Flash Point:	246.7±31.5 °C
Index of Refraction:	1.592
Molar Refractivity:	86.7±0.5 cm³
#H bond acceptors:	4
#H bond donors:	1
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	3.60
ACD/LogD (pH 5.5):	3.93
ACD/BCF (pH 5.5):	575.18
ACD/KOC (pH 5.5):	3287.52
ACD/LogD (pH 7.4):	3.93
ACD/BCF (pH 7.4):	576.12
ACD/KOC (pH 7.4):	3292.87
Polar Surface Area:	51 Å²
Polarizability:	34.4±0.5 10^-24cm³
Surface Tension:	42.4±7.0 dyne/cm
Molar Volume:	256.0±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) =  4.01
    Log Kow (Exper. database match) =  3.80
       Exper. Ref:  Baker,EA et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-009  (Modified Grain method)
    MP  (exp database):  147-149 deg C
    Subcooled liquid VP: 1.32E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.758
       log Kow used: 3.80 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.693 mg/L
    Wat Sol (Exper. database match) =  9.00
       Exper. Ref:  SHIU,WY ET AL (1990)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.935E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (exp database)
  Log Kaw used:  -7.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2559
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9336  (months      )
   Biowin4 (Primary Survey Model) :   2.9510  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1380
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3393
 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):  1.76E-005 Pa (1.32E-007 mm Hg)
  Log Koa (Koawin est  ): 11.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  0.131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.86 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  0.913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2738 E-12 cm3/molecule-sec
      Half-Life =     0.657 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.032E+004
      Log Koc:  4.308 

 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 = 1.576 (BCF = 37.67)
       log Kow used: 3.80 (expkow database)

 Volatilization from Water:
    Henry LC:  2.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.67E+006  hours   (1.529E+005 days)
    Half-Life from Model Lake : 4.004E+007  hours   (1.668E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.00739         15.8         1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.62            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

Click to predict properties on the Chemicalize site

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XZ4804000

More details:

Experimental Melting Point:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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