ChemSpider 2D Image | NEOPENTYLCHLORIDE | C5H11Cl


  • Molecular FormulaC5H11Cl
  • Average mass106.594 Da
  • Monoisotopic mass106.054932 Da
  • ChemSpider ID12416

More details:

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

1-Chlor-2,2-dimethylpropan [German] [ACD/IUPAC Name]
1-Chloro-2,2-dimethylpropane [ACD/IUPAC Name]
1-Chloro-2,2-diméthylpropane [French] [ACD/IUPAC Name]
212-040-8 [EINECS]
753-89-9 [RN]
Neopentyl chloride
Propane, 1-chloro-2,2-dimethyl- [ACD/Index Name]
propane, 3-chloro-2,2-dimethyl-
Neopentyl chloride|1-Chloro-2,2-dimethylpropane

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

MFCD00000941 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11 Alfa Aesar L02365
      11-36/37/38 Alfa Aesar L02365
      3 Alfa Aesar L02365
      9-16-26-33-37-43h-60 Alfa Aesar L02365
      9-16-29-33 Alfa Aesar L02365
      Danger Alfa Aesar L02365
      DANGER: FLAMMABLE, causes CNS effects, irritates skin & eyes Alfa Aesar L02365
      FLAMMABLE / IRRITANT Alfa Aesar L02365
      H225 Alfa Aesar L02365
      Highly Flammable/Harmful/Irritant SynQuest 1100-5-20
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar L02365
      R11,R22,R23,R36/37/38 SynQuest 1100-5-20
      R11,R22,R36/37/38,R43 SynQuest 1100-5-20
      S16,S23,S24/25,S36/37/39,S45 SynQuest 1100-5-20
      TBC SynQuest 1100-5-20
  • Gas Chromatography
    • Retention Index (Kovats):

      659 (estimated with error: 72) NIST Spectra mainlib_133317, replib_1363, replib_125442
    • Retention Index (Normal Alkane):

      654 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 753899; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 753899; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
    • Retention Index (Linear):

      644 (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: 753899; 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

Density: 0.9±0.1 g/cm3
Boiling Point: 86.9±8.0 °C at 760 mmHg
Vapour Pressure: 73.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.4±3.0 kJ/mol
Flash Point: -8.9±0.0 °C
Index of Refraction: 1.405
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.71
ACD/KOC (pH 5.5): 703.64
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.71
ACD/KOC (pH 7.4): 703.64
Polar Surface Area: 0 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 21.8±3.0 dyne/cm
Molar Volume: 122.5±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  88.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -78.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  72.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -20 deg C
    BP  (exp database):  84.3 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  344.5
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  815.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-002  atm-m3/mole
   Group Method:   3.08E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.968E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  0.018  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4015
   Biowin2 (Non-Linear Model)     :   0.1110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5783  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5144
   Biowin6 (MITI Non-Linear Model):   0.4246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2745
 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):  9.37E+003 Pa (70.3 mm Hg)
  Log Koa (Koawin est  ): 2.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2E-010 
       Octanol/air (Koa) model:  2.05E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-008 
       Mackay model           :  2.56E-008 
       Octanol/air (Koa) model:  1.64E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9384 E-12 cm3/molecule-sec
      Half-Life =    11.398 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.86E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 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 = 1.564 (BCF = 36.61)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.0255 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.077  hours
    Half-Life from Model Lake :      98.33  hours   (4.097 days)

 Removal In Wastewater Treatment:
    Total removal:              90.97  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.50  percent
    Total to Air:               88.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       38.5            274          1000       
   Water     44.7            900          1000       
   Soil      16              1.8e+003     1000       
   Sediment  0.891           8.1e+003     0          
     Persistence Time: 176 hr


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