Prunit

Molecular FormulaC₁₅H₁₈ClN₃O
Average mass291.776 Da
Monoisotopic mass291.113831 Da
ChemSpider ID4941231

- Double-bond stereo

More details:

Names and Synonyms
Database ID(s)

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

(1E)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-1-penten-3-ol [ACD/IUPAC Name]

(1E)-1-(4-Chlorophényl)-4,4-diméthyl-2-(1H-1,2,4-triazol-1-yl)-1-pentén-3-ol [French] [ACD/IUPAC Name]

(1E)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol

(1E)-1-(4-Chlorphenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-1-penten-3-ol [German] [ACD/IUPAC Name]

(1E)-1-(4-Chlorphenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol

(E)-(RS)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol

(E)-b-[(4-Chlorophenyl)methylene]-a-(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)-, (βE)-

1H-1,2,4-Triazole-1-ethanol, β-[(4-chlorophenyl)methylene]-α-(1,1-dimethylethyl)-, (βE)- [ACD/Index Name]

83657-22-1 [RN]

More...

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

2T880R8S46 [DBID]

BRN 0662790 [DBID]

EPA Pesticide Chemical Code 128976 [DBID]

P34244NB26 [DBID]

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  153 °C Jean-Claude Bradley Open Melting Point Dataset 25832, 25833
  
  150-160 °C Sigma-Aldrich SIAL-19701

Miscellaneous

Safety:

Treat as potentially harmful. OU Chemical Safety Data (No longer updated) More details

Chemical Class:

Gas Chromatography

Retention Index (Kovats):

2265 (estimated with error: 89) NIST Spectra mainlib_334056, replib_378687

Retention Index (Normal Alkane):

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

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

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Prunit

More details:

Experimental Melting Point:

Safety:

Chemical Class:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Search ChemSpider:

Search Google: