ChemSpider 2D Image | 1,3-dichloro-2,2-bis(chloromethyl)propane | C5H8Cl4

1,3-dichloro-2,2-bis(chloromethyl)propane

  • Molecular FormulaC5H8Cl4
  • Average mass209.929 Da
  • Monoisotopic mass207.938004 Da
  • ChemSpider ID69160

More details:






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

1,3-Dichlor-2,2-bis(chlormethyl)propan [German] [ACD/IUPAC Name]
1,3-Dichloro-2,2-bis(chloromethyl) propane
1,3-dichloro-2,2-bis(chloromethyl)propane [ACD/IUPAC Name]
1,3-Dichloro-2,2-bis(chlorométhyl)propane [French] [ACD/IUPAC Name]
3228-99-7 [RN]
Propane, 1,3-dichloro-2,2-bis(chloromethyl)- [ACD/Index Name]
(Tetrachloromethyl)methane
[3228-99-7]
2,2-bis(chloromethyl)-1,3-dichloropropane
211-763-8 [EINECS]
More...

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

AI3-15515 [DBID]
CCRIS 4693 [DBID]
CCRIS 4944 [DBID]
NSC 405471 [DBID]
NSC 408644 [DBID]
NSC405471 [DBID]
NSC408644 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-20719]
    • Safety:

      20/21/22 Novochemy [NC-20719]
      20/21/36/37/39 Novochemy [NC-20719]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A16514
      GHS07; GHS09 Novochemy [NC-20719]
      H332; H403 Novochemy [NC-20719]
      IRRITANT Matrix Scientific 091142
      P301+P310; P337+P313 Novochemy [NC-20719]
      R22 Novochemy [NC-20719]
      Warning Novochemy [NC-20719]
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 233.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 94.8±15.8 °C
Index of Refraction: 1.481
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 212.92
ACD/KOC (pH 5.5): 1614.92
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 212.92
ACD/KOC (pH 7.4): 1614.92
Polar Surface Area: 0 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 156.7±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00397  (Modified Grain method)
    MP  (exp database):  97 deg C
    Subcooled liquid VP: 0.0198 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  26.82
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-003  atm-m3/mole
   Group Method:   3.01E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.089E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -0.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0181
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8304  (months      )
   Biowin4 (Primary Survey Model) :   2.9890  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3572
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5472
 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):  2.64 Pa (0.0198 mm Hg)
  Log Koa (Koawin est  ): 4.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-006 
       Octanol/air (Koa) model:  8.55E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.1E-005 
       Mackay model           :  9.09E-005 
       Octanol/air (Koa) model:  6.84E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7462 E-12 cm3/molecule-sec
      Half-Life =     6.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    73.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  757.6
      Log Koc:  2.879 

 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 = 2.150 (BCF = 141.4)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2820  hours   (117.5 days)
    Half-Life from Model Lake : 3.088E+004  hours   (1287 days)

 Removal In Wastewater Treatment:
    Total removal:              18.45  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.669           147          1000       
   Water     11.5            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.09e+003 hr




                    

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