Found 46 results

Search term: MF = 'C_{21}H_{22}Cl_{2}O_{4}'
ChemSpider 2D Image | Methyl 5,6-bis-(3-chloro-4-methoxyphenyl)hex-5-enoate | C21H22Cl2O4

Methyl 5,6-bis-(3-chloro-4-methoxyphenyl)hex-5-enoate

  • Molecular FormulaC21H22Cl2O4
  • Average mass409.303 Da
  • Monoisotopic mass408.089508 Da
  • ChemSpider ID4484933

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5,6-Bis(3-chloro-4-méthoxyphényl)-5-hexénoate de méthyle [French] [ACD/IUPAC Name]
Benzenepentanoic acid, 3-chloro-δ-[(3-chloro-4-methoxyphenyl)methylene]-4-methoxy-, methyl ester, (δE)- [ACD/Index Name]
Methyl (5E)-5,6-bis(3-chloro-4-methoxyphenyl)-5-hexenoate [ACD/IUPAC Name]
Methyl 5,6-bis-(3-chloro-4-methoxyphenyl)hex-5-enoate
Methyl-(5E)-5,6-bis(3-chlor-4-methoxyphenyl)-5-hexenoat [German] [ACD/IUPAC Name]
Alkenyldiarylmethanes (ADAM) 32b

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

Density: 1.2±0.1 g/cm3
Boiling Point: 526.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 182.3±29.1 °C
Index of Refraction: 1.575
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.56
ACD/LogD (pH 5.5): 6.22
ACD/BCF (pH 5.5): 31515.29
ACD/KOC (pH 5.5): 57759.81
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 31515.29
ACD/KOC (pH 7.4): 57759.81
Polar Surface Area: 45 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 333.9±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) =  7.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-009  (Modified Grain method)
    Subcooled liquid VP: 2.31E-007 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):  0.002581
       log Kow used: 7.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.05  (KowWin est)
  Log Kaw used:  -7.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6258
   Biowin2 (Non-Linear Model)     :   0.8509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9054  (months      )
   Biowin4 (Primary Survey Model) :   3.3097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4460
   Biowin6 (MITI Non-Linear Model):   0.0730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2474
 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):  3.08E-005 Pa (2.31E-007 mm Hg)
  Log Koa (Koawin est  ): 14.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0974 
       Octanol/air (Koa) model:  43.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.779 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.5005 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.240 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.48E+004
      Log Koc:  4.928 

 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 = 4.748 (BCF = 5.6e+004)
       log Kow used: 7.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.593E+005  hours   (3.164E+004 days)
    Half-Life from Model Lake : 8.284E+006  hours   (3.451E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.00152         0.157        1000       
   Water     1.54            1.44e+003    1000       
   Soil      31.4            2.88e+003    1000       
   Sediment  67              1.3e+004     0          
     Persistence Time: 4.66e+003 hr

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