ChemSpider 2D Image | JH6950000 | C6H11ClO2

JH6950000

  • Molecular FormulaC6H11ClO2
  • Average mass150.603 Da
  • Monoisotopic mass150.044754 Da
  • ChemSpider ID19191

More details:

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

(±)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane
1,3-Dioxolane, 4-(chloromethyl)-2,2-dimethyl- [ACD/Index Name]
1,3-DIOXOLANE, 4-CHLOROMETHYL-2,2-DIMETHYL-
224-452-5 [EINECS]
4-(Chlormethyl)-2,2-dimethyl-1,3-dioxolan [German] [ACD/IUPAC Name]
4-(CHLOROMETHYL)-2,2-DIMETHYL-1,3-DIOXOLANE [ACD/IUPAC Name]
4-(Chlorométhyl)-2,2-diméthyl-1,3-dioxolane [French] [ACD/IUPAC Name]
4-(CHLOROMETHYL)-2,2-DIMETHYL-1,3-DIOXOLANE, (±)-
4362-40-7 [RN]
4-Chloromethyl-2,2-Dimethyl-1,3-Dioxolane
More...

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

0366925SM9 [DBID]
MFCD00046097 [DBID]
UNII:0366925SM9 [DBID]
550604_ALDRICH [DBID]
AI3-17556 [DBID]
BRN 0104463 [DBID]
MFCD00273365 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 156.0±0.0 °C at 760 mmHg
Vapour Pressure: 3.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.7±3.0 kJ/mol
Flash Point: 54.5±18.4 °C
Index of Refraction: 1.421
Molar Refractivity: 35.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.35
ACD/KOC (pH 5.5): 99.62
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.35
ACD/KOC (pH 7.4): 99.62
Polar Surface Area: 18 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 141.7±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.941  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1662
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7127.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.122E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -3.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3142
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4637  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4181
   Biowin6 (MITI Non-Linear Model):   0.1543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2410
 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):  114 Pa (0.855 mm Hg)
  Log Koa (Koawin est  ): 5.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-008 
       Octanol/air (Koa) model:  2.84E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.51E-007 
       Mackay model           :  2.11E-006 
       Octanol/air (Koa) model:  2.28E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2272 E-12 cm3/molecule-sec
      Half-Life =     1.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.53E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.976
      Log Koc:  0.296 

 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 = 0.794 (BCF = 6.221)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       40.3  hours   (1.679 days)
    Half-Life from Model Lake :      542.6  hours   (22.61 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                1.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.67            27.8         1000       
   Water     31.8            900          1000       
   Soil      66.4            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 712 hr

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