ChemSpider 2D Image | Ethyl 1-(1,3-benzodioxol-5-yl)-2,2-dichlorocyclopropanecarboxylate | C13H12Cl2O4

Ethyl 1-(1,3-benzodioxol-5-yl)-2,2-dichlorocyclopropanecarboxylate

  • Molecular FormulaC13H12Cl2O4
  • Average mass303.138 Da
  • Monoisotopic mass302.011261 Da
  • ChemSpider ID4957073

More details:

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

1-(1,3-Benzodioxol-5-yl)-2,2-dichlorocyclopropanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 1-(1,3-benzodioxol-5-yl)-2,2-dichloro-, ethyl ester [ACD/Index Name]
Cyclopropanecarboxylic acid, 1-(1,3-benzodioxol-5-yl)-2,2-dichloro-, ethyl ester, (±)-
Ethyl 1-(1,3-benzodioxol-5-yl)-2,2-dichlorocyclopropanecarboxylate [ACD/IUPAC Name]
Ethyl-1-(1,3-benzodioxol-5-yl)-2,2-dichlorcyclopropancarboxylat [German] [ACD/IUPAC Name]
63958-13-4 [RN]
CYCLOPROPANECARBOXYLICACID, 1-(1,3-BENZODIOXOL-5-YL)-2,2-DICHLORO-, ETHYL ESTER

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

Density: 1.5±0.1 g/cm3
Boiling Point: 394.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 159.9±26.9 °C
Index of Refraction: 1.596
Molar Refractivity: 70.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 267.27
ACD/KOC (pH 5.5): 1900.30
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 267.27
ACD/KOC (pH 7.4): 1900.30
Polar Surface Area: 45 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 206.1±5.0 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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000151 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):  103.1
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.22 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.345E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -4.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5080
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8815  (months      )
   Biowin4 (Primary Survey Model) :   3.1118  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4022
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7185
 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):  0.0201 Pa (0.000151 mm Hg)
  Log Koa (Koawin est  ): 7.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000149 
       Octanol/air (Koa) model:  4.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00535 
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.000366 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.4430 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.959 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.89
      Log Koc:  1.360 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.201E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.829  years  
  Kb Half-Life at pH 7:      18.293  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.495 (BCF = 0.32)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3018  hours   (125.7 days)
    Half-Life from Model Lake : 3.307E+004  hours   (1378 days)

 Removal In Wastewater Treatment:
    Total removal:               2.88  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0311          0.793        1000       
   Water     22.4            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  0.163           1.3e+004     0          
     Persistence Time: 1.26e+003 hr

Click to predict properties on the Chemicalize site


Advertisement