ChemSpider 2D Image | Ethchlorvynol | C7H9ClO

Ethchlorvynol

  • Molecular FormulaC7H9ClO
  • Average mass144.599 Da
  • Monoisotopic mass144.034195 Da
  • ChemSpider ID4444534
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(1E)-1-Chlor-3-ethyl-1-penten-4-in-3-ol [German] [ACD/IUPAC Name]
(1E)-1-Chloro-3-ethyl-1-penten-4-yn-3-ol [ACD/IUPAC Name]
(1E)-1-Chloro-3-éthyl-1-pentén-4-yn-3-ol [French] [ACD/IUPAC Name]
(1E)-1-chloro-3-ethylpent-1-en-4-yn-3-ol
1-Penten-4-yn-3-ol, 1-chloro-3-ethyl-, (1E)- [ACD/Index Name]
3-(β-chlorovinyl)-1-pentyn-3-ol
Aethchlorvynol
Ethchlorvynol [Wiki]
Ethchlorvynol, (R)-
Ethchlorvynol, (S)-
More...

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

A 71 [DBID]
AI3-23721 [DBID]
BRN 1702245 [DBID]
C07833 [DBID]
D00704 [DBID]
DEA No. 2540 [DBID]
HSDB 3079 [DBID]
NSC 30372 [DBID]
S4YRD0F99V [DBID]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      991 (estimated with error: 89) NIST Spectra mainlib_352167, replib_313022, replib_4148, replib_245949, replib_379537
    • Retention Index (Normal Alkane):

      1030 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 113188; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      1023 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 113188; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1445 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 113188; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
    • Retention Index (Linear):

      1001 (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: 20 K/min; Start T: 50 C; End T: 300 C; End time: 3 min; Start time: 1 min; CAS no: 113188; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Newton, B.; Foery, R.F., Retention indices and dual capillary gas chromatography for rapid identification of sedative hypnotic drugs in emergency toxicology, J. Anal. Toxicol., 8, 1984, 129-134.) NIST Spectra nist ri
      1030 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 113188; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri
      1005.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 113188; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      1020 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 300 C; End time: 3 min; Start time: 1 min; CAS no: 113188; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Newton, B.; Foery, R.F., Retention indices and dual capillary gas chromatography for rapid identification of sedative hypnotic drugs in emergency toxicology, J. Anal. Toxicol., 8, 1984, 129-134.) 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: 173.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.7±6.0 kJ/mol
Flash Point: 68.4±24.6 °C
Index of Refraction: 1.506
Molar Refractivity: 38.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.17
ACD/KOC (pH 5.5): 288.24
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.17
ACD/KOC (pH 7.4): 288.23
Polar Surface Area: 20 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 130.4±3.0 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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.344  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  174 deg C
    VP  (exp database):  1.00E-01 mm Hg at 29 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.005e+004
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4934.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Vinyl/Allyl Alcohols
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.512E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -4.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3834
   Biowin2 (Non-Linear Model)     :   0.0678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4943  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4129
   Biowin6 (MITI Non-Linear Model):   0.2005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2866
 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):  13.3 Pa (0.1 mm Hg)
  Log Koa (Koawin est  ): 6.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-007 
       Octanol/air (Koa) model:  2.74E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.13E-006 
       Mackay model           :  1.8E-005 
       Octanol/air (Koa) model:  2.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7005 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.2965 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.654 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.283 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.015512 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.028025 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    73.876 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    40.892 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.27
      Log Koc:  1.328 

 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 = 0.573 (BCF = 3.737)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      721.1  hours   (30.05 days)
    Half-Life from Model Lake :       7967  hours   (332 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.685           11.2         1000       
   Water     38.1            900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 714 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form