ChemSpider 2D Image | MFCD00000870 | C4H8Cl2

MFCD00000870

  • Molecular FormulaC4H8Cl2
  • Average mass127.012 Da
  • Monoisotopic mass126.000305 Da
  • ChemSpider ID13826

More details:






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

1,3-Dichlorbutan [German] [ACD/IUPAC Name]
1,3-Dichlorobutane [French] [ACD/IUPAC Name]
1,3-DICHLOROBUTANE [ACD/IUPAC Name]
1190-22-3 [RN]
214-718-9 [EINECS]
Butane, 1,3-dichloro- [ACD/Index Name]
MFCD00000870
"1,3-DICHLOROBUTANE"
"BUTANE, 1,3-DICHLORO-"
[1190-22-3]
More...

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

D59003_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      785 (estimated with error: 72) NIST Spectra mainlib_230328, replib_2579, replib_107699
    • Retention Index (Normal Alkane):

      808 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1190223; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Marinichev, A.N., Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian), Zh. Struct. Khim., 42(5), 2001, 893-902, In original 893-902., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1190223; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Criteria for Evaluation of Elution Order of Isomeric Organic Compounds, Zh. Phys. Khim. (Rus.), 77(1), 2003, 92-98, In original 92-98.) NIST Spectra nist ri
      809.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 1190223; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      826 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 1190223; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 22(3-4), 2008, 186-194.) 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: 134.0±0.0 °C at 760 mmHg
Vapour Pressure: 10.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.6±3.0 kJ/mol
Flash Point: 30.6±0.0 °C
Index of Refraction: 1.427
Molar Refractivity: 30.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 44.97
ACD/KOC (pH 5.5): 530.63
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 44.97
ACD/KOC (pH 7.4): 530.63
Polar Surface Area: 0 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 117.7±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  124.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -67.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  134 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  431.5
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  715.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-002  atm-m3/mole
   Group Method:   4.45E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.234E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -0.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4643
   Biowin2 (Non-Linear Model)     :   0.0758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5721  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3850
   Biowin6 (MITI Non-Linear Model):   0.1624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6133
 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):  1.03E+003 Pa (7.71 mm Hg)
  Log Koa (Koawin est  ): 2.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E-009 
       Octanol/air (Koa) model:  1.54E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-007 
       Mackay model           :  2.33E-007 
       Octanol/air (Koa) model:  1.23E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5133 E-12 cm3/molecule-sec
      Half-Life =     7.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    84.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.69E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.904E-011  L/mol-sec
  Kb Half-Life at pH 8: 1.153E+009  years  
  Kb Half-Life at pH 7: 1.153E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.410 (BCF = 25.71)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.000445 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.633  hours
    Half-Life from Model Lake :      123.2  hours   (5.134 days)

 Removal In Wastewater Treatment:
    Total removal:              19.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.49  percent
    Total to Air:               16.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.63            170          1000       
   Water     17.9            900          1000       
   Soil      74.3            1.8e+003     1000       
   Sediment  0.233           8.1e+003     0          
     Persistence Time: 596 hr




                    

Click to predict properties on the Chemicalize site






Advertisement