ChemSpider 2D Image | 3,3-Dichloro-2-methyl-1-propene | C4H6Cl2

3,3-Dichloro-2-methyl-1-propene

  • Molecular FormulaC4H6Cl2
  • Average mass124.996 Da
  • Monoisotopic mass123.984657 Da
  • ChemSpider ID103138

More details:






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

1-Propene, 3,3-dichloro-2-methyl- [ACD/Index Name]
3,3-Dichlor-2-methyl-1-propen [German] [ACD/IUPAC Name]
3,3-Dichloro-2-methyl-1-propene [ACD/IUPAC Name]
3,3-Dichloro-2-méthyl-1-propène [French] [ACD/IUPAC Name]
1,1-Dichloro-2-methyl-2-propene
1-Propene, 3,3-dichloro-2-methyl- (9CI)
1-PROPENE,3,3-DICHLORO-2-METHYL-
22227-75-4 [RN]
29462-75-7 [RN]
3,3-Dichloro-2-methylprop-1-ene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1737706 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      726 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3 m; Column type: Packed; Start T: 110 C; CAS no: 22227754; Active phase: Squalane; Carrier gas: N2; Substrate: Chromosorb W (60-80 mesh); Data type: Kovats RI; Authors: Engewald, V.W.; Mai, H.; Muhlstadt, M., Gaschromatographische Charakterisierung von Chlorierungs-produkten des Isobutens, J. Prakt. Chem., 318(4), 1976, 565-574.) 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: 110.0±0.0 °C at 760 mmHg
Vapour Pressure: 28.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.4±3.0 kJ/mol
Flash Point: 23.1±15.1 °C
Index of Refraction: 1.442
Molar Refractivity: 29.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.18
ACD/KOC (pH 5.5): 398.85
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.18
ACD/KOC (pH 7.4): 398.85
Polar Surface Area: 0 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 112.6±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  103.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -81.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  31.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  514.3
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1198 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -0.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4653
   Biowin2 (Non-Linear Model)     :   0.0779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5766  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3046
   Biowin6 (MITI Non-Linear Model):   0.0844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4143
 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):  4.03E+003 Pa (30.2 mm Hg)
  Log Koa (Koawin est  ): 2.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E-010 
       Octanol/air (Koa) model:  1.46E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.69E-008 
       Mackay model           :  5.96E-008 
       Octanol/air (Koa) model:  1.17E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4801 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.251 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 4.33E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.8
      Log Koc:  2.029 

 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 = 1.348 (BCF = 22.3)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.0188 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.176  hours
    Half-Life from Model Lake :      106.6  hours   (4.441 days)

 Removal In Wastewater Treatment:
    Total removal:              88.09  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.58  percent
    Total to Air:               86.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.45            5.06         1000       
   Water     74.1            900          1000       
   Soil      19.7            1.8e+003     1000       
   Sediment  0.823           8.1e+003     0          
     Persistence Time: 107 hr




                    

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