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ChemSpider 2D Image | 2-(3-Chloropropyl)-1,3-dioxolane | C6H11ClO2

2-(3-Chloropropyl)-1,3-dioxolane

  • Molecular FormulaC6H11ClO2
  • Average mass150.603 Da
  • Monoisotopic mass150.044754 Da
  • ChemSpider ID480270

More details:

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

1,3-Dioxolane, 2-(3-chloropropyl)- [ACD/Index Name]
16686-11-6 [RN]
2-(3-Chloropropyl)-1,3-dioxolane [ACD/IUPAC Name]
2-(3-Chloropropyl)-1,3-dioxolane [French] [ACD/IUPAC Name]
2-(3-Chlorpropyl)-1,3-dioxolan [German] [ACD/IUPAC Name]
4-Chlorobutyraldehyde ethylene acetal
MFCD00043135 [MDL number]
[16686-11-6] [RN]
2- -1,3-DIOXOLANE
2-(3-Chloropropyl)-[1,3]dioxolane
More...

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

1236588 [DBID]
26235_FLUKA [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: 199.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.8±3.0 kJ/mol
Flash Point: 75.3±15.6 °C
Index of Refraction: 1.439
Molar Refractivity: 35.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.49
ACD/KOC (pH 5.5): 85.18
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.49
ACD/KOC (pH 7.4): 85.18
Polar Surface Area: 18 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 136.3±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.415  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5340
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13875 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:   2.45E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.540E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -3.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1303
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5104  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4683
   Biowin6 (MITI Non-Linear Model):   0.2605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1843
 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):  50.5 Pa (0.379 mm Hg)
  Log Koa (Koawin est  ): 4.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94E-008 
       Octanol/air (Koa) model:  7.31E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.14E-006 
       Mackay model           :  4.75E-006 
       Octanol/air (Koa) model:  5.85E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8226 E-12 cm3/molecule-sec
      Half-Life =     0.636 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.45E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.828
      Log Koc:  0.451 

 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 = 0.337 (BCF = 2.172)
       log Kow used: 1.35 (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:               2.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.43            15.3         1000       
   Water     44.3            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 560 hr

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