ChemSpider 2D Image | 234V97K06A | C8H9Cl

234V97K06A

  • Molecular FormulaC8H9Cl
  • Average mass140.610 Da
  • Monoisotopic mass140.039276 Da
  • ChemSpider ID12127

More details:

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

(1-Chlorethyl)benzol
(1-Chlorethyl)benzol [German] [ACD/IUPAC Name]
(1-Chloroethyl) benzene
(1-Chloroethyl)benzene [ACD/IUPAC Name]
(1-Chloroéthyl)benzène [French] [ACD/IUPAC Name]
1-Chloro-1-phenylethane
1-Phenylethyl Chloride
211-594-8 [EINECS]
234V97K06A
672-65-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 1778 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1034 (estimated with error: 72) NIST Spectra mainlib_229660, replib_3716

    • Retention Index (Normal Alkane):

      1060 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 30 C; End T: 250 C; Start time: 5 min; CAS no: 672651; Active phase: SE-30; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Krasnykh, E.L.; Vasiltsova, T.V.; Varavkin, S.P.; Heintz, A., Vapor pressures and entalpies of vaporization of benzyl halides and benzyl ethers, J. Chem. Eng. Data, 47, 2002, 1372-1378.) NIST Spectra nist ri
      1044 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 240 C; CAS no: 672651; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Interpretation of Gas Chromatographic Retention Indices in estimation of Structures of Isomeric Products of Radical Chlorinating of Alkyl Arenes, Zh. Org. Khim., 37(2), 2001, 283-293, In original 283-293.) NIST Spectra nist ri
      1051 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 672651; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Mutual Correlation between Gas-Chromatographic Retention Indices of Organic Compounds from Different Series, Zh. Anal. Khim., 54(12), 1999, 1272-1279, In original 1272-1279.) NIST Spectra nist ri

    • Retention Index (Linear):

      1039 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 672651; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 181.2±9.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 61.5±11.4 °C
Index of Refraction: 1.517
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.31
ACD/KOC (pH 5.5): 774.77
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.31
ACD/KOC (pH 7.4): 774.77
Polar Surface Area: 0 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 134.4±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.915  (Mean VP of Antoine & Grain methods)
    VP  (exp database):  6.50E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  150.5
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.125E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -0.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6973
   Biowin2 (Non-Linear Model)     :   0.7228
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3266
   Biowin6 (MITI Non-Linear Model):   0.2158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5160
 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):  86.7 Pa (0.65 mm Hg)
  Log Koa (Koawin est  ): 4.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E-008 
       Octanol/air (Koa) model:  3.5E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-006 
       Mackay model           :  2.77E-006 
       Octanol/air (Koa) model:  2.8E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7971 E-12 cm3/molecule-sec
      Half-Life =     3.824 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.01E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  817.2
      Log Koc:  2.912 

 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 = 1.773 (BCF = 59.31)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.00278 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.46  hours
    Half-Life from Model Lake :      115.4  hours   (4.806 days)

 Removal In Wastewater Treatment:
    Total removal:              55.19  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     5.74  percent
    Total to Air:               49.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.69            91.8         1000       
   Water     19.3            900          1000       
   Soil      70.3            1.8e+003     1000       
   Sediment  0.709           8.1e+003     0          
     Persistence Time: 432 hr

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