ChemSpider 2D Image | neopentylene dichloride | C5H10Cl2

neopentylene dichloride

  • Molecular FormulaC5H10Cl2
  • Average mass141.039 Da
  • Monoisotopic mass140.015961 Da
  • ChemSpider ID109140

More details:

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

1,3-Dichlor-2,2-dimethylpropan [German] [ACD/IUPAC Name]
1,3-DICHLORO-2,2-DIMETHYLPROPANE [ACD/IUPAC Name]
1,3-Dichloro-2,2-diméthylpropane [French] [ACD/IUPAC Name]
2,2-Dimethyl-1,3-dichloropropane
29559-55-5 [RN]
3-chloro-2,2-dimethylpropaneyl chloride
neopentylene dichloride
Propane, 1,3-dichloro-2,2-dimethyl- [ACD/Index Name]
[29559-55-5] [RN]
[4300-97-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1746729 [DBID]
MFCD00000710 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      875.6 (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: 29559555; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 138.5±8.0 °C at 760 mmHg
Vapour Pressure: 8.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.0±3.0 kJ/mol
Flash Point: 36.4±14.6 °C
Index of Refraction: 1.434
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.11
ACD/KOC (pH 5.5): 795.01
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.11
ACD/KOC (pH 7.4): 795.01
Polar Surface Area: 0 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 133.9±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  150.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  155.3
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  339.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-002  atm-m3/mole
   Group Method:   6.58E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.648E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  0.065  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2737
   Biowin2 (Non-Linear Model)     :   0.0119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3290  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4620
   Biowin6 (MITI Non-Linear Model):   0.1784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3654
 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):  475 Pa (3.56 mm Hg)
  Log Koa (Koawin est  ): 3.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32E-009 
       Octanol/air (Koa) model:  3.27E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.28E-007 
       Mackay model           :  5.06E-007 
       Octanol/air (Koa) model:  2.62E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2077 E-12 cm3/molecule-sec
      Half-Life =     8.857 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   106.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.67E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  192
      Log Koc:  2.283 

 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 = 1.759 (BCF = 57.44)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.000658 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.269  hours
    Half-Life from Model Lake :      124.3  hours   (5.18 days)

 Removal In Wastewater Treatment:
    Total removal:              27.51  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     6.68  percent
    Total to Air:               20.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.29            213          1000       
   Water     13.4            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.469           8.1e+003     0          
     Persistence Time: 726 hr

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