ChemSpider 2D Image | 1-CHLORO-3,3-DIMETHYLBUTANE | C6H13Cl

1-CHLORO-3,3-DIMETHYLBUTANE

  • Molecular FormulaC6H13Cl
  • Average mass120.620 Da
  • Monoisotopic mass120.070580 Da
  • ChemSpider ID68597

More details:






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

1-Chlor-3,3-dimethylbutan [German] [ACD/IUPAC Name]
1-CHLORO-3,3-DIMETHYLBUTANE [ACD/IUPAC Name]
1-Chloro-3,3-diméthylbutane [French] [ACD/IUPAC Name]
2855-08-5 [RN]
Butane, 1-chloro-3,3-dimethyl- [ACD/Index Name]
"1-CHLORO-3,3-DIMETHYLBUTANE"
[2855-08-5]
05.08.2855
08/05/2855
1-Chloro-3,3-dimethyl butane
More...

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

MFCD00018980 [DBID]
NSC 39462 [DBID]
NSC39462 [DBID]
NSC76580 [DBID]
ZINC00406929 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11 Alfa Aesar L11753
      26-37 Alfa Aesar L11753
      3 Alfa Aesar L11753
      Danger Alfa Aesar L11753
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L11753
      H225 Alfa Aesar L11753
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar L11753
  • Gas Chromatography
    • Retention Index (Kovats):

      758 (estimated with error: 72) NIST Spectra mainlib_114679, replib_156041
      831 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 75 C; CAS no: 2855085; Active phase: Apiezon L; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Gas chromatographic separation and identification of linear and branched-chain alkyl chlorides, J. Chromatogr., 354, 1986, 65-74.) NIST Spectra nist ri
      832 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 100 C; CAS no: 2855085; Active phase: Apiezon L; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Gas chromatographic separation and identification of linear and branched-chain alkyl chlorides, J. Chromatogr., 354, 1986, 65-74.) NIST Spectra nist ri
      841 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 125 C; CAS no: 2855085; Active phase: Apiezon L; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Gas chromatographic separation and identification of linear and branched-chain alkyl chlorides, J. Chromatogr., 354, 1986, 65-74.) NIST Spectra nist ri
      936 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 2855085; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMC; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Gas chromatographic separation and identification of linear and branched-chain alkyl chlorides, J. Chromatogr., 354, 1986, 65-74., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 2855085; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMC; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Gas chromatographic separation and identification of linear and branched-chain alkyl chlorides, J. Chromatogr., 354, 1986, 65-74.) NIST Spectra nist ri
      945 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 2855085; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMC; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Gas chromatographic separation and identification of linear and branched-chain alkyl chlorides, J. Chromatogr., 354, 1986, 65-74.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 114.4±8.0 °C at 760 mmHg
Vapour Pressure: 23.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.8±3.0 kJ/mol
Flash Point: 19.0±16.5 °C
Index of Refraction: 1.413
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 149.92
ACD/KOC (pH 5.5): 1256.30
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 149.92
ACD/KOC (pH 7.4): 1256.30
Polar Surface Area: 0 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 139.0±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  112.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -65.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.5  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  115 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  117.3
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  268.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-002  atm-m3/mole
   Group Method:   4.35E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.638E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  0.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3948
   Biowin2 (Non-Linear Model)     :   0.0928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5473  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4197  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5221
   Biowin6 (MITI Non-Linear Model):   0.4306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3005
 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):  2.44E+003 Pa (18.3 mm Hg)
  Log Koa (Koawin est  ): 3.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-009 
       Octanol/air (Koa) model:  4.79E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.44E-008 
       Mackay model           :  9.84E-008 
       Octanol/air (Koa) model:  3.83E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3520 E-12 cm3/molecule-sec
      Half-Life =     7.911 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    94.937 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.14E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.2
      Log Koc:  2.251 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.195E-014  L/mol-sec
  Kb Half-Life at pH 8: 3.545E+011  years  
  Kb Half-Life at pH 7: 3.545E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.942 (BCF = 87.46)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.0338 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.14  hours
    Half-Life from Model Lake :      104.5  hours   (4.355 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     6.39  percent
    Total to Air:               86.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       29.8            190          1000       
   Water     38.2            900          1000       
   Soil      29.6            1.8e+003     1000       
   Sediment  2.35            8.1e+003     0          
     Persistence Time: 206 hr




                    

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