ChemSpider 2D Image | Methyl (1S,5S)-3,5-dichloro-1-hydroxy-4-oxo-2-[(1E)-1-propen-1-yl]-2-cyclopentene-1-carboxylate | C10H10Cl2O4

Methyl (1S,5S)-3,5-dichloro-1-hydroxy-4-oxo-2-[(1E)-1-propen-1-yl]-2-cyclopentene-1-carboxylate

  • Molecular FormulaC10H10Cl2O4
  • Average mass265.090 Da
  • Monoisotopic mass263.995605 Da
  • ChemSpider ID4530074
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1S,5S)-3,5-Dichloro-1-hydroxy-4-oxo-2-[(1E)-1-propén-1-yl]-2-cyclopentène-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
2-Cyclopentene-1-carboxylic acid, 3,5-dichloro-1-hydroxy-4-oxo-2-[(1E)-1-propen-1-yl]-, methyl ester, (1S,5S)- [ACD/Index Name]
2-Cyclopentene-1-carboxylic acid, 3,5-dichloro-1-hydroxy-4-oxo-2-propenyl-, methyl ester, (E)-(1S,5S)-(+)-
Methyl (1S,5S)-3,5-dichloro-1-hydroxy-4-oxo-2-[(1E)-1-propen-1-yl]-2-cyclopentene-1-carboxylate [ACD/IUPAC Name]
Methyl-(1S,5S)-3,5-dichlor-1-hydroxy-4-oxo-2-[(1E)-1-propen-1-yl]-2-cyclopenten-1-carboxylat [German] [ACD/IUPAC Name]
25707-30-6 [RN]
2-Cyclopentene-1-carboxylic acid, 3,5-dichloro-1-hydroxy-4-oxo-2- (1-propenyl)-, methyl ester, [1S-[1α,2(E),5β]]-
2-Cyclopentene-1-carboxylic acid, 3,5-dichloro-1-hydroxy-4-oxo-2-(1-propenyl)-, methyl ester, [1S-[1α,2(E),5β]]-
cryptosporiopsin

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

NSC137442 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 377.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.3±6.0 kJ/mol
Flash Point: 182.1±27.9 °C
Index of Refraction: 1.553
Molar Refractivity: 58.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.51
ACD/KOC (pH 5.5): 133.00
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.31
ACD/KOC (pH 7.4): 128.96
Polar Surface Area: 64 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 183.7±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-007  (Modified Grain method)
    Subcooled liquid VP: 4.75E-006 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):  1.72e+004
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7572.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -6.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3956
   Biowin2 (Non-Linear Model)     :   0.0719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1726  (months      )
   Biowin4 (Primary Survey Model) :   3.3174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4804
   Biowin6 (MITI Non-Linear Model):   0.0595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0142
 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):  0.000633 Pa (4.75E-006 mm Hg)
  Log Koa (Koawin est  ): 7.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00474 
       Octanol/air (Koa) model:  8.17E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.275 
       Octanol/air (Koa) model:  0.000653 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9782 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.518 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.752895 E-17 cm3/molecule-sec
      Half-Life =     1.522 Days (at 7E11 mol/cm3)
      Half-Life =     36.531 Hrs
   Fraction sorbed to airborne particulates (phi): 0.21 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.377E-006  L/mol-sec
  Kb Half-Life at pH 8: 1.595E+004  years  
  Kb Half-Life at pH 7: 1.595E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.837E+005  hours   (1.182E+004 days)
    Half-Life from Model Lake : 3.095E+006  hours   (1.29E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0385          4.43         1000       
   Water     47.4            1.44e+003    1000       
   Soil      52.5            2.88e+003    1000       
   Sediment  0.0963          1.3e+004     0          
     Persistence Time: 1.12e+003 hr




                    

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