ChemSpider 2D Image | POM-Cl | C6H11ClO2

POM-Cl

  • Molecular FormulaC6H11ClO2
  • Average mass150.603 Da
  • Monoisotopic mass150.044754 Da
  • ChemSpider ID79288

More details:






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

18997-19-8 [RN]
242-735-1 [EINECS]
Chlormethyl-2,2-dimethylpropanoat
Chlormethylpivalat [German] [ACD/IUPAC Name]
Chloromethyl 2,2-dimethylpropanoate
Chloromethyl pivalate [ACD/IUPAC Name]
MFCD00000884 [MDL number]
Pivalate de chlorométhyle [French] [ACD/IUPAC Name]
PIVALOYLOXYMETHYL CHLORIDE
POM-Cl
More...

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

141186_ALDRICH [DBID]
ZINC02242620 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 143.0±13.0 °C at 760 mmHg
Vapour Pressure: 5.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.0±3.0 kJ/mol
Flash Point: 40.0±0.0 °C
Index of Refraction: 1.425
Molar Refractivity: 36.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.20
ACD/KOC (pH 5.5): 320.13
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.20
ACD/KOC (pH 7.4): 320.13
Polar Surface Area: 26 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 142.5±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1509
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4339.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.837E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -2.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5547
   Biowin2 (Non-Linear Model)     :   0.7980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6213  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7272
   Biowin6 (MITI Non-Linear Model):   0.7051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4463
 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):  263 Pa (1.97 mm Hg)
  Log Koa (Koawin est  ): 4.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-008 
       Octanol/air (Koa) model:  4.05E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.13E-007 
       Mackay model           :  9.14E-007 
       Octanol/air (Koa) model:  3.24E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0697 E-12 cm3/molecule-sec
      Half-Life =     9.999 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   119.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.63E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.01
      Log Koc:  1.432 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.900E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.155  days   
  Kb Half-Life at pH 7:     101.551  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.832 (BCF = 6.788)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.000145 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.208  hours
    Half-Life from Model Lake :      170.6  hours   (7.109 days)

 Removal In Wastewater Treatment:
    Total removal:               8.83  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                6.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.39            240          1000       
   Water     29.9            900          1000       
   Soil      60.6            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 507 hr




                    

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