ChemSpider 2D Image | 1,3-Dichloro-2-propanyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate | C10H14Cl2O3

1,3-Dichloro-2-propanyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

  • Molecular FormulaC10H14Cl2O3
  • Average mass253.122 Da
  • Monoisotopic mass252.031998 Da
  • ChemSpider ID3626133

More details:

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

1,3-Dichlor-2-propanyl-7-oxabicyclo[4.1.0]heptan-3-carboxylat [German] [ACD/IUPAC Name]
1,3-Dichloro-2-propanyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]heptane-3-carboxylate de 1,3-dichloro-2-propanyle [French] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, 2-chloro-1-(chloromethyl)ethyl ester [ACD/Index Name]
2-chloro-1-(chloromethyl)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 371.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 158.3±24.1 °C
Index of Refraction: 1.514
Molar Refractivity: 57.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.92
ACD/KOC (pH 5.5): 405.78
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.92
ACD/KOC (pH 7.4): 405.78
Polar Surface Area: 39 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 190.0±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000361  (Modified Grain method)
    Subcooled liquid VP: 0.000963 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):  152.9
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  559.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.57E-008  atm-m3/mole
   Group Method:   5.73E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.864E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -5.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2311
   Biowin2 (Non-Linear Model)     :   0.0256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4250  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4511
   Biowin6 (MITI Non-Linear Model):   0.0666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3658
 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):  0.128 Pa (0.000963 mm Hg)
  Log Koa (Koawin est  ): 7.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E-005 
       Octanol/air (Koa) model:  2.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000843 
       Mackay model           :  0.00187 
       Octanol/air (Koa) model:  0.00194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1405 E-12 cm3/molecule-sec
      Half-Life =     1.498 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.49
      Log Koc:  1.900 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.602E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.553  years  
  Kb Half-Life at pH 7:      25.532  years  

  Total Ka (acid-catalyzed) at 25 deg C :  1.281E+000  L/mol-sec
  Ka Half-Life at pH 7:      62.604  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.258 (BCF = 18.13)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.087E+004  hours   (453 days)
    Half-Life from Model Lake : 1.187E+005  hours   (4947 days)

 Removal In Wastewater Treatment:
    Total removal:               3.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.437           36           1000       
   Water     18.3            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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