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Search term: 1067-09-0 (Found by approved synonym)
ChemSpider 2D Image | 1,1,1-TRIS(CHLOROMETHYL)ETHANE | C5H9Cl3

1,1,1-TRIS(CHLOROMETHYL)ETHANE

  • Molecular FormulaC5H9Cl3
  • Average mass175.484 Da
  • Monoisotopic mass173.976990 Da
  • ChemSpider ID120577

More details:

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

1,1,1-TRIS(CHLOROMETHYL)ETHANE
1,3-Dichlor-2-(chlormethyl)-2-methylpropan [German] [ACD/IUPAC Name]
1,3-Dichloro-2-(chloromethyl)-2-methylpropane [ACD/IUPAC Name]
1,3-Dichloro-2-(chlorométhyl)-2-méthylpropane [French] [ACD/IUPAC Name]
1067-09-0 [RN]
2-Chloromethyl-1,3-dichloro-2-methylpropane
MFCD00013686 [MDL number]
Propane, 1,3-dichloro-2-(chloromethyl)-2-methyl- [ACD/Index Name]
1,1,1-TRIS ETHANE
1,1,1-TRIS(CHLOROMETHYL) ETHANE
More...

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

380776_ALDRICH [DBID]
NSC151253 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 196.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 102.7±14.0 °C
Index of Refraction: 1.459
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.58
ACD/KOC (pH 5.5): 984.09
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.58
ACD/KOC (pH 7.4): 984.09
Polar Surface Area: 0 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 145.3±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.262  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  65.81
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-002  atm-m3/mole
   Group Method:   1.41E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.193E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -0.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1459
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0797  (months      )
   Biowin4 (Primary Survey Model) :   3.1393  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4096
   Biowin6 (MITI Non-Linear Model):   0.0600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4563
 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):  32 Pa (0.24 mm Hg)
  Log Koa (Koawin est  ): 3.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-008 
       Octanol/air (Koa) model:  1.69E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-006 
       Mackay model           :  7.5E-006 
       Octanol/air (Koa) model:  1.35E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4769 E-12 cm3/molecule-sec
      Half-Life =     7.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    86.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.44E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  381.3
      Log Koc:  2.581 

 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 = 1.955 (BCF = 90.12)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      56.36  hours   (2.348 days)
    Half-Life from Model Lake :      725.9  hours   (30.25 days)

 Removal In Wastewater Treatment:
    Total removal:              12.59  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.72  percent
    Total to Air:                0.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.57            174          1000       
   Water     13.8            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  1.05            1.3e+004     0          
     Persistence Time: 1.6e+003 hr

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