ChemSpider 2D Image | Cimiracemate A | C19H18O7

Cimiracemate A

  • Molecular FormulaC19H18O7
  • Average mass358.342 Da
  • Monoisotopic mass358.105255 Da
  • ChemSpider ID4475072
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(3-Hydroxy-4-méthoxyphényl)acrylate de 3-(3,4-dihydroxyphényl)-2-oxopropyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-, 3-(3,4-dihydroxyphenyl)-2-oxopropyl ester, (2E)- [ACD/Index Name]
3-(3,4-Dihydroxyphenyl)-2-oxopropyl (2E)-3-(3-hydroxy-4-methoxyphenyl)acrylate [ACD/IUPAC Name]
3-(3,4-Dihydroxyphenyl)-2-oxopropyl-(2E)-3-(3-hydroxy-4-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
478294-16-5 [RN]
Cimiracemate A

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

P7969HTB05 [DBID]
UNII:P7969HTB05 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 619.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 224.1±25.0 °C
Index of Refraction: 1.647
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.29
ACD/KOC (pH 5.5): 221.74
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.01
ACD/KOC (pH 7.4): 217.01
Polar Surface Area: 113 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 260.5±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-012  (Modified Grain method)
    Subcooled liquid VP: 1.41E-010 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):  518.4
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  755.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.914E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -20.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2920
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5612  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5512
   Biowin6 (MITI Non-Linear Model):   0.3431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1412
 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):  1.88E-008 Pa (1.41E-010 mm Hg)
  Log Koa (Koawin est  ): 22.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  160 
       Octanol/air (Koa) model:  4.3E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.9252 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 109.5852 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.200 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.171 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.02E+004
      Log Koc:  4.009 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.873E-001  L/mol-sec
  Kb Half-Life at pH 8:      42.833  days   
  Kb Half-Life at pH 7:       1.173  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.749 (BCF = 5.608)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.046E+019  hours   (4.357E+017 days)
    Half-Life from Model Lake : 1.141E+020  hours   (4.753E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       9.81e-012       2.2          1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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