ChemSpider 2D Image | Methyl 4-[(4-allyl-2,4-dichloro-5,5-dimethoxy-3-oxo-1-cyclopenten-1-yl)amino]butanoate | C15H21Cl2NO5

Methyl 4-[(4-allyl-2,4-dichloro-5,5-dimethoxy-3-oxo-1-cyclopenten-1-yl)amino]butanoate

  • Molecular FormulaC15H21Cl2NO5
  • Average mass366.237 Da
  • Monoisotopic mass365.079681 Da
  • ChemSpider ID2972293

More details:

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

4-[(4-Allyl-2,4-dichloro-5,5-diméthoxy-3-oxo-1-cyclopentén-1-yl)amino]butanoate de méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[2,4-dichloro-5,5-dimethoxy-3-oxo-4-(2-propen-1-yl)-1-cyclopenten-1-yl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-[(4-allyl-2,4-dichloro-5,5-dimethoxy-3-oxo-1-cyclopenten-1-yl)amino]butanoate [ACD/IUPAC Name]
Methyl-4-[(4-allyl-2,4-dichlor-5,5-dimethoxy-3-oxo-1-cyclopenten-1-yl)amino]butanoat [German] [ACD/IUPAC Name]
895907-33-2 [RN]
methyl 4-((4-allyl-2,4-dichloro-5,5-dimethoxy-3-oxocyclopent-1-en-1-yl)amino)butanoate
methyl 4-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]butanoate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 431.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±3.0 kJ/mol
    Flash Point: 214.9±28.7 °C
    Index of Refraction: 1.517
    Molar Refractivity: 87.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 65.52
    ACD/KOC (pH 5.5): 694.63
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 65.52
    ACD/KOC (pH 7.4): 694.68
    Polar Surface Area: 74 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 43.0±5.0 dyne/cm
    Molar Volume: 289.3±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-007  (Modified Grain method)
    Subcooled liquid VP: 6.61E-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):  1402
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1782.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.421E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -12.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3773
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7440  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0418  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4751
   Biowin6 (MITI Non-Linear Model):   0.0201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7743
 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):  0.000881 Pa (6.61E-006 mm Hg)
  Log Koa (Koawin est  ): 14.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0034 
       Octanol/air (Koa) model:  36.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8656 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.225025 E-17 cm3/molecule-sec
      Half-Life =     0.935 Days (at 7E11 mol/cm3)
      Half-Life =     22.452 Hrs
   Fraction sorbed to airborne particulates (phi): 0.162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.31
      Log Koc:  1.054 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.702 (BCF = 5.033)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.028E+011  hours   (4.283E+009 days)
    Half-Life from Model Lake : 1.121E+012  hours   (4.672E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       6.65e-008       2.02         1000       
   Water     28.4            4.32e+003    1000       
   Soil      71.5            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 2.58e+003 hr

    Click to predict properties on the Chemicalize site


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