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ChemSpider 2D Image | 1,1,1,5-Tetrachloropentane | C5H8Cl4

1,1,1,5-Tetrachloropentane

  • Molecular FormulaC5H8Cl4
  • Average mass209.929 Da
  • Monoisotopic mass207.938004 Da
  • ChemSpider ID16258

More details:

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

1,1,1,5-Tetrachloropentane [ACD/IUPAC Name]
1,1,1,5-Tétrachloropentane [French] [ACD/IUPAC Name]
1,1,1,5-Tetrachlorpentan [German] [ACD/IUPAC Name]
2467-10-9 [RN]
4-01-00-00311 [Beilstein]
Pentane, 1,1,1,5-tetrachloro- [ACD/Index Name]
"1,1,1,5-TETRACHLOROPENTANE"
HCC-490jfff
MFCD01175168

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

AI3-22570 [DBID]
BRN 1698833 [DBID]
NSC 6702 [DBID]
NSC6702 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1131 (estimated with error: 72) NIST Spectra mainlib_22597, replib_9607
      1220 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 2467109; Active phase: E-301; Data type: Kovats RI; Authors: Kudryavtseva, N.A.; Fatalieva, A.A.; Lulova, N.I.; Vinogradova, I.E., Methods of assessing fuel and oil quality. Use of gas chromatography to identify components of decomposition products from "Sul'fol" antiscuff additive, Chem. Technol. Fuels Oils (Engl. Transl.), 8(10), 1972, 786-790, In original 47-51.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1211 (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: 6 K/min; Start T: 60 C; End T: 240 C; End time: 10 min; CAS no: 2467109; Active phase: OV-101; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2467109; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 234.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 95.5±15.8 °C
Index of Refraction: 1.481
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 294.86
ACD/KOC (pH 5.5): 2038.72
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 294.86
ACD/KOC (pH 7.4): 2038.72
Polar Surface Area: 0 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 156.7±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.471  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.708
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-003  atm-m3/mole
   Group Method:   9.74E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.939E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -0.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0181
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8304  (months      )
   Biowin4 (Primary Survey Model) :   2.9890  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3572
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5472
 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):  57.3 Pa (0.43 mm Hg)
  Log Koa (Koawin est  ): 5.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23E-008 
       Octanol/air (Koa) model:  4.39E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.89E-006 
       Mackay model           :  4.19E-006 
       Octanol/air (Koa) model:  3.51E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3424 E-12 cm3/molecule-sec
      Half-Life =     4.566 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.794 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.04E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  606.3
      Log Koc:  2.783 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.510E-010  L/mol-sec
  Kb Half-Life at pH 8: 8.749E+007  years  
  Kb Half-Life at pH 7: 8.749E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.693 (BCF = 493.2)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.000974 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.349  hours
    Half-Life from Model Lake :      147.1  hours   (6.13 days)

 Removal In Wastewater Treatment:
    Total removal:              61.38  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    46.36  percent
    Total to Air:               14.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.2             110          1000       
   Water     6.42            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  5.13            1.3e+004     0          
     Persistence Time: 1.5e+003 hr

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